 
  Mrv0541 02231220532D          
 
  9  8  0  0  1  0            999 V2000
   13.1581   -9.8357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4471   -9.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8717   -9.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9464  -10.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5694  -10.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7372   -9.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4460   -8.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5827   -9.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8706   -8.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000697

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/t5-/m0/s1

> <INCHI_KEY>
NMDWGEGFJUBKLB-YFKPBYRVSA-N

> <FORMULA>
C5H8O4

> <MOLECULAR_WEIGHT>
132.1146

> <EXACT_MASS>
132.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
11.807991151148766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxy-2-methyl-3-oxobutanoic acid

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-0.2838843203333333

> <ALOGPS_LOGS>
0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.416069462259802

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4493929439633346

> <JCHEM_PKA_STRONGEST_BASIC>
-4.591623143588905

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
28.590400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetolactic acid

> <JCHEM_VEBER_RULE>
0

$$$$
