Mrv1652305261923542D          

  8  7  0  0  0  0            999 V2000
   15.6916  -13.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4061  -13.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1206  -13.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4061  -12.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9772  -13.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2627  -13.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6916  -14.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6916  -12.6163    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
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022784

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)

> <INCHI_KEY>
MBIQENSCDNJOIY-UHFFFAOYSA-N

> <FORMULA>
C5H10O3

> <MOLECULAR_WEIGHT>
118.1311

> <EXACT_MASS>
118.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.730470416866911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
0.483458763

> <ALOGPS_LOGS>
0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.140030807663564

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.096793172378484

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8451698490140247

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
28.0771

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-2-methylbutyric acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022784

> <GENERIC_NAME>
2-Hydroxy-2-methylbutyric acid

$$$$