Mrv1652305271900192D          

  9  8  0  0  0  0            999 V2000
   19.3041  -14.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7330  -14.1011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0186  -12.8636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8751  -14.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5896  -13.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3041  -14.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1606  -13.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8751  -14.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0186  -13.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  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>
BMDB0000665

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)CC(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)

> <INCHI_KEY>
LVRFTAZAXQPQHI-UHFFFAOYSA-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>
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>
leucate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000665

> <GENERIC_NAME>
Leucinic acid

> <SYNONYMS>
2-hydroxy-4-methyl-Valerate; 2-hydroxy-4-methyl-Valeric acid; 2-Hydroxy-4-methylpentanoate; 2-Hydroxy-4-methylpentanoic acid; 2-Hydroxy-4-methylvalerate; 2-Hydroxy-4-methylvaleric acid; 2-Hydroxyisocaproate; 2-Hydroxyisocaproic acid; 2-Hydroxyisohexanoate; 2-Hydroxyisohexanoic acid; a-Hydroxy-iso-caproate; a-Hydroxy-iso-caproic acid; a-Hydroxyisocaproate; a-Hydroxyisocaproic acid; alpha-Hydroxy-iso-caproate; alpha-Hydroxy-iso-caproic acid; alpha-Hydroxyisocaproate; alpha-Hydroxyisocaproic acid; DL-2-Hydroxy-4-methylpentanoate; DL-2-Hydroxy-4-methylpentanoic acid; DL-2-Hydroxyisocaproate; DL-2-Hydroxyisocaproic acid; DL-a-Hydroxyisocaproate; DL-a-Hydroxyisocaproic acid; DL-alpha-Hydroxyisocaproate; DL-alpha-Hydroxyisocaproic acid; DL-Leucate; DL-Leucic acid; Leucate; Leucic acid; Leucinate; Leucinic acid

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