Mrv0541 05311207062D          

 12 11  0  0  0  0            999 V2000
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    0.3300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276    0.0608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  6  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  6  8  1  1  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB001359

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O3/c1-4-10-7(9)5(2)6(3)8/h5-6,8H,4H2,1-3H3/t5-,6+/m1/s1

> <INCHI_KEY>
BZFWGBFTIQSEBN-RITPCOANSA-N

> <FORMULA>
C7H14O3

> <MOLECULAR_WEIGHT>
146.1843

> <EXACT_MASS>
146.094294314

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.914498866703925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
0.6586822896666666

> <ALOGPS_LOGS>
0.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.027496592368234

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7867729904981333

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
37.5563

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20554

> <GENERIC_NAME>
Ethyl-(2R)-methyl-(3S)-hydroxybutanoate

$$$$