Mrv0541 02231218272D          

  9  8  0  0  1  0            999 V2000
   15.9718  -14.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4007  -13.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6863  -12.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2574  -13.0941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5428  -13.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9718  -13.5066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2574  -12.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8283  -13.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6863  -13.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  1  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021944

> <DATABASE_NAME>
foodb

> <SMILES>
CC[C@@H](C)[C@@H](O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t4-,5-/m1/s1

> <INCHI_KEY>
RILPIWOPNGRASR-RFZPGFLSSA-N

> <FORMULA>
C6H12O3

> <MOLECULAR_WEIGHT>
132.1577

> <EXACT_MASS>
132.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.773780943384981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-hydroxy-3-methylpentanoic acid

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.8602343683333333

> <ALOGPS_LOGS>
0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.044948135264622

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.25405925572059

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8957913795351873

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
32.4364

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-methyl-valerate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021944

> <GENERIC_NAME>
2-Hydroxy-3-methylpentanoic acid

$$$$