Mrv1652305271900022D          

  7  6  0  0  0  0            999 V2000
   -1.7435    0.7444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580   -0.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096   -1.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518   -1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489   -0.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119   -0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264   -0.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  7  3  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022207

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)

> <INCHI_KEY>
BWLBGMIXKSTLSX-UHFFFAOYSA-N

> <FORMULA>
C4H8O3

> <MOLECULAR_WEIGHT>
104.1045

> <EXACT_MASS>
104.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
9.872501504091092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-2-methylpropanoic acid

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-0.039063632000000056

> <ALOGPS_LOGS>
0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.40275140597527

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.948421773706818

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7355605250234243

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
23.5531

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.78e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetonate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022207

> <GENERIC_NAME>
alpha-Hydroxyisobutyric acid

$$$$