Mrv1652305261923572D          

  7  6  0  0  0  0            999 V2000
    9.5122  -10.8705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3701  -10.8705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6557  -12.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2267  -11.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9412  -10.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2267  -12.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6557  -11.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021797

> <DATABASE_NAME>
foodb

> <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)

> <INCHI_KEY>
WHBMMWSBFZVSSR-UHFFFAOYSA-N

> <FORMULA>
C4H8O3

> <MOLECULAR_WEIGHT>
104.1045

> <EXACT_MASS>
104.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.005337398683004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxybutanoic acid

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-0.38700599933333335

> <ALOGPS_LOGS>
0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.695695082377142

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.406291419798768

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6205133689113183

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
23.4641

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3 hydroxybutyrate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021797

> <GENERIC_NAME>
3-Hydroxybutanoic acid

$$$$