Mrv1652309092000142D          

  9  8  0  0  0  0            999 V2000
10004.526510004.2360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.811110004.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.242010004.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.113910003.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.938910003.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.096610004.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.811110005.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.957410004.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.242010005.4724    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>
YMDB00177

> <DATABASE_NAME>
YMDB

> <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_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.807991180939668

> <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

> <YMDB_ID>
YMDB00177

> <GENERIC_NAME>
(S)-2-Acetolactate

> <SYNONYMS>
(S)-2-Hydroxy-2-methyl-3-oxobutanoate; (S)-2-Hydroxy-2-methyl-3-oxobutanoic acid

$$$$