Mrv1652305271900162D          

  9  8  0  0  1  0            999 V2000
   18.4486  -12.8990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8776  -12.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1631  -10.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0196  -12.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7342  -11.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4486  -12.0740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3052  -11.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0196  -12.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1631  -11.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  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  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000746

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m0/s1

> <INCHI_KEY>
LVRFTAZAXQPQHI-YFKPBYRVSA-N

> <FORMULA>
C6H12O3

> <MOLECULAR_WEIGHT>
132.1577

> <EXACT_MASS>
132.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.649767203036058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxy-4-methylpentanoic acid

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.7822806383333333

> <ALOGPS_LOGS>
-0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.276112311717824

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.257807082104199

> <JCHEM_PKA_STRONGEST_BASIC>
-3.801045430820605

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
32.513400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-α-hydroxyisocaproate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000746

> <GENERIC_NAME>
Hydroxyisocaproic acid

> <SYNONYMS>
(+)-2-Hydroxyisocaproate; (+)-2-Hydroxyisocaproic acid; (+)-a-Hydroxyisocaproate; (+)-a-Hydroxyisocaproic acid; (+)-alpha-Hydroxyisocaproate; (+)-alpha-Hydroxyisocaproic acid; (2S)-2-Hydroxy-4-methylpentanoate; (2S)-2-Hydroxy-4-methylpentanoic acid; (S)-2-hydroxy-4-methyl-Pentanoate; (S)-2-hydroxy-4-methyl-Pentanoic acid; (S)-2-Hydroxyisocaproate; (S)-2-Hydroxyisocaproic acid; (S)-Leucate; (S)-Leucic acid; Hydroxyisocaproate; Hydroxyisocaproic acid; L-2-Hydroxy-4-methylvalerate; L-2-Hydroxy-4-methylvaleric acid; L-2-Hydroxyisocaproate; L-2-Hydroxyisocaproic acid; L-a-Hydroxyisocaproate; L-a-Hydroxyisocaproic acid; L-alpha-Hydroxyisocaproate; L-alpha-Hydroxyisocaproic acid; L-Leucate; L-Leucic acid; S-2-Hydroxy-4-methylpentanoate; S-2-Hydroxy-4-methylpentanoic acid

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