Mrv1572004191601302D          

 12 10  0  0  0  0            999 V2000
    0.5846    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
 11  1  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004707

> <DATABASE_NAME>
chemdb

> <SMILES>
N.CP(O)(=O)CCC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H12NO4P.H3N/c1-11(9,10)3-2-4(6)5(7)8;/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10);1H3

> <INCHI_KEY>
ZBMRKNMTMPPMMK-UHFFFAOYSA-N

> <FORMULA>
C5H15N2O4P

> <MOLECULAR_WEIGHT>
198.159

> <EXACT_MASS>
198.076943969

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
16.231237025040777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid amine

> <ALOGPS_LOGP>
-2.48

> <JCHEM_LOGP>
-3.4630569337928323

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.7331677269471717

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8575278318808435

> <JCHEM_PKA_STRONGEST_BASIC>
9.52908597803123

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
39.66100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
basta amine

> <JCHEM_VEBER_RULE>
0

> <NAME>
AMMONIUM CASEINATE

> <CAS>
9005-42-9

> <SYNONYMS>
AMMONIUM PECTINATE; Benzene, 1,1'-oxybis[methyl-, sulfonated, ammonium salts; Bis(hydrogenated tallow alkyl)dimethylammonium with smectite (Dialkyl chain quaternary ammonium compound [2M(2Alk)] smectite); Carboxylic acids, C7-13, perfluoro, ammonium salts; Caseins, ammonium complexes; Fatty acids, C6-18, perfluoro, ammonium salts; Fatty acids, tall-oil, maleated, esters with diethylene glycol, ammonium salts; Glufosinate-ammonium; Iridate(2-), hexachloro-, ammonium (1:2), (OC-6-11)-; Naphthalenesulfonic acids, reaction products with formaldehyde, ammonium salts; Poly(oxy-1,2-ethanediyl), .alpha.-sulfo-.omega.-hydroxy-, C6-10-alkyl ethers, ammonium salts; Poly(oxy-1,2-ethanediyl), .alpha.-sulfo-.omega.-[1-[(4-nonylphenoxy)methyl]-2-(2-propen-1-yloxy)ethoxy]-, branched, ammonium salts; Polyphosphoric acids, ammonium salts; Quaternary ammonium alkyltherpropyl trialkylamine halides (generic); Quaternary ammonium compound (generic); Quaternary ammonium compounds, (2-ethylhexyl)(hydrogenated tallow alkyl)dimethyl, Me sulfates; Quaternary ammonium compounds, (oxydi-2,1-ethanediyl)bis[coco alkyldimethyl, dichlorides; Quaternary ammonium compounds, benzyl (hydrogenated tallow alkyl) dimethyl, chlorides, compounds with smectite (Benzyl monoalkyl chain quaternary ammonium compound); Quaternary ammonium compounds, benzyl(hydrogenated tallow alkyl)dimethyl, chlorides; Quaternary ammonium compounds, benzyl(hydrogenated tallow alkyl)dimethyl, salts with bentonite; Quaternary ammonium compounds, benzyl(hydrogenated tallow alkyl)dimethyl, salts with hectorite; Quaternary ammonium compounds, benzyl(hydrogenated tallow alkyl)dimethyl, stearates, salts with bentonite; Quaternary ammonium compounds, benzylbis(hydrogenated tallow alkyl)methyl, chlorides; Quaternary ammonium compounds, benzylbis(hydrogenated tallow alkyl)methyl, salts with bentonite; Quaternary ammonium compounds, benzylbis(hydrogenated tallow alkyl)methyl, salts with montmorillonite; Quaternary ammonium compounds, benzylcoco alkylbis(2-hydroxypropyl), chlorides; Quaternary ammonium compounds, benzylcoco alkylbis(hydroxyethyl), chlorides; Quaternary ammonium compounds, benzylcoco alkyldimethyl, chlorides; Quaternary ammonium compounds, benzyldimethyltallow alkyl, chlorides; Quaternary ammonium compounds, bis(fattyalkyl) dimethyl, salts with tannins (generic); Quaternary ammonium compounds, bis(hydrogenated tallow alkyl)dimethyl, chlorides; Quaternary ammonium compounds, bis(hydrogenated tallow alkyl)dimethyl, Me sulfates; Quaternary ammonium compounds, bis(hydrogenated tallow alkyl)dimethyl, salts with hectorite; Quaternary ammonium compounds, bis(hydrogenated tallow alkyl)dimethyl, salts with tannins; Quaternary ammonium compounds, bis(hydroxyethyl)methyltallow alkyl,chlorides; Quaternary ammonium compounds, C12-18-alkyltrimethyl, chlorides; Quaternary ammonium compounds, coco alkylbis(hydroxyethyl)methyl, ethoxylated, chlorides; Quaternary ammonium compounds, coco alkylethyldimethyl, Et sulfates; Quaternary ammonium compounds, coco alkyltrimethyl, chlorides; Quaternary ammonium compounds, coco alkyltrimethyl, Me sulfates; Quaternary ammonium compounds, dicoco alkyldimethyl, chlorides, reaction products with silica; Quaternary ammonium compounds, dimethylditallow alkyl, chlorides; Quaternary ammonium compounds, ethyl(hydrogenated tallow alkyl)bis(hydroxyethyl), ethoxylated, Et sulfates (salts); Quaternary ammonium compounds, ethylbis(hydroxyethyl)tallow alkyl, ethoxylated, Et sulfates (salts); Quaternary ammonium compounds, ethyldimethylsoya alkyl, Et sulfates; Quaternary ammonium compounds, fatty alkyl dialkyl hydroxide (generic); Quaternary ammonium compounds, trimethylsoya alkyl, chlorides; Quaternary ammonium compounds, trimethyltallow alkyl, chlorides; Quaternary ammonium hydroxide; Sulfonic acids, C6-12-alkane, .gamma.-.omega.-perfluoro, ammonium salts; Sulfuric acid, mono-C12-16-alkyl esters, ammonium salts; Tannins, ammonium salts; Tertiary ammonium compound (generic); Tungstate (W12(OH)2O386-), ammonium (1:6); Zirconium, acetate lactate oxo ammonium complexes

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