Mrv0541 02241221452D          

 13 12  0  0  0  0            999 V2000
    3.3000   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006262

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)C(=O)NCCOP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H12NO6P/c1-4(7)5(8)6-2-3-12-13(9,10)11/h4,7H,2-3H2,1H3,(H,6,8)(H2,9,10,11)

> <INCHI_KEY>
CKXSSEHWXMVQRZ-UHFFFAOYSA-N

> <FORMULA>
C5H12NO6P

> <MOLECULAR_WEIGHT>
213.1256

> <EXACT_MASS>
213.040223633

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.11139570036216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(2-hydroxypropanamido)ethoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.37

> <JCHEM_LOGP>
-1.868764109333333

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.559490466426389

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5349920388520362

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4618020959211595

> <JCHEM_POLAR_SURFACE_AREA>
116.09

> <JCHEM_REFRACTIVITY>
42.7239

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-hydroxypropanamido)ethoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-LACTOYL ETHANOLAMINE PHOSPHATE

> <CAS>
782498-03-7

$$$$