Mrv0541 02241222532D          

  9  8  0  0  1  0            999 V2000
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  CHG  1   8  -1
M  END
> <DATABASE_ID>
YMDB01070

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1/t3-/m0/s1

> <INCHI_KEY>
JTEYKUFKXGDTEU-VKHMYHEASA-M

> <FORMULA>
C5H9O4

> <MOLECULAR_WEIGHT>
133.1226

> <EXACT_MASS>
133.050083776

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.058571165910568

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,3-dihydroxy-3-methylbutanoate

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-0.8215877916666663

> <ALOGPS_LOGS>
0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.137895474801091

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7976532415810835

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2052703412545993

> <JCHEM_POLAR_SURFACE_AREA>
80.59

> <JCHEM_REFRACTIVITY>
40.2776

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.17e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-2,3-dihydroxy-isovalerate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB01070

> <GENERIC_NAME>
(R)-2,3-Dihydroxy-3-methylbutanoate

> <SYNONYMS>
(2R)-2,3-Dihydroxy-3-methylbutanoate; (R)-2,3-Dihydroxy-isovaleric acid

$$$$