2-Methyl-3-hydroxybutyric acid.mol
  Mrv0541 02231218282D          

  8  7  0  0  0  0            999 V2000
    0.7137   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152   -0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122   -1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167   -1.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021977

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)

> <INCHI_KEY>
VEXDRERIMPLZLU-UHFFFAOYSA-N

> <FORMULA>
C5H10O3

> <MOLECULAR_WEIGHT>
118.1311

> <EXACT_MASS>
118.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.829094147373619

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2-methylbutanoic acid

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
0.1559802790000001

> <ALOGPS_LOGS>
0.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.303379950745505

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.513689206767185

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7866129389831196

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
28.038600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nilic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021977

> <GENERIC_NAME>
2-Methyl-3-hydroxybutyric acid

$$$$