
  Mrv0541 02241222192D          

 11 10  0  0  0  0            999 V2000
    9.6785   -3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3942   -4.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668   -4.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6785   -2.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1093   -3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3942   -4.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8250   -4.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5394   -2.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539   -4.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5394   -3.6947    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.7530   -4.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7 10  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB003512

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)

> <INCHI_KEY>
OKYHYXLCTGGOLM-UHFFFAOYSA-N

> <FORMULA>
C4H9O6P

> <MOLECULAR_WEIGHT>
184.0844

> <EXACT_MASS>
184.013674532

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.380678488641951

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-hydroxy-3-oxobutoxy)phosphonic acid

> <ALOGPS_LOGP>
-1.62

> <JCHEM_LOGP>
-1.3126799933333335

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.415057530560526

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.388886854275381

> <JCHEM_PKA_STRONGEST_BASIC>
-3.847198471680728

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
34.8075

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-oxobutyl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
