Mrv1909 07022017042D          

  7  6  0  0  0  0            999 V2000
    2.7037    4.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4181    3.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326    4.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    3.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5615    4.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    2.9765    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4180    2.9764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  2  7  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <DATABASE_ID>
DBMET03174

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1

> <INCHI_KEY>
WHBMMWSBFZVSSR-UHFFFAOYSA-M

> <FORMULA>
C4H7O3

> <MOLECULAR_WEIGHT>
103.098

> <EXACT_MASS>
103.040067665

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9974579405224996

> <JCHEM_AVERAGE_POLARIZABILITY>
9.536762876362541

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxybutanoate

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-0.38700599933333335

> <ALOGPS_LOGS>
0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.695695082377146

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.406291419798768

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6205133689113183

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
34.3012

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.87e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
enanthate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03174

> <NAME>
β-hydroxybutyrate

> <UNII>
FG2UN5EP9V

$$$$