Mrv1652306031609102D          

 11 10  0  0  0  0            999 V2000
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
M  CHG  1   9   1
M  END
> <DATABASE_ID>
CHEM045364

> <DATABASE_NAME>
chemdb

> <SMILES>
C[N+](C)=CCC(O)CC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O2/c1-9(2)4-3-6(10)5-7(8)11/h4,6,10H,3,5H2,1-2H3,(H-,8,11)/p+1

> <INCHI_KEY>
MBVJCZRAAOJMIG-UHFFFAOYSA-O

> <FORMULA>
C7H15N2O2

> <MOLECULAR_WEIGHT>
159.208

> <EXACT_MASS>
159.112804151

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.002593715187405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]dimethylazanium

> <ALOGPS_LOGP>
-3.01

> <JCHEM_LOGP>
-7.0994288176678

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.073917892713546

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.3886072215220189

> <JCHEM_PKA_STRONGEST_BASIC>
13.443988365829428

> <JCHEM_POLAR_SURFACE_AREA>
67.32000000000001

> <JCHEM_REFRACTIVITY>
64.3983

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]dimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
[(±)-(4-amino-2-hydroxy-4-oxobutyl)trimethylammonium]

> <CAS>
5261-99-4

$$$$