Mrv1652303262019152D          

  6  5  0  0  0  0            999 V2000
   -4.4864    0.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2008    0.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4864    1.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7719    0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7719   -0.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574    0.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  3  2  0  0  0  0
  2  1  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB003277

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)

> <INCHI_KEY>
KQNPFQTWMSNSAP-UHFFFAOYSA-N

> <FORMULA>
C4H8O2

> <MOLECULAR_WEIGHT>
88.1051

> <EXACT_MASS>
88.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.116588155592677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropanoic acid

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
1.020176411

> <ALOGPS_LOGS>
0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.866878196732949

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
21.845100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isobutyric acid

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB003277

> <GENERIC_NAME>
2-Methylpropanoic acid

$$$$