Mrv0541 02231220532D          
 
  9  8  0  0  0  0            999 V2000
   12.8398   -9.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5093   -9.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8398  -10.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249   -9.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6379  -10.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5093   -8.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2205   -9.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249  -10.8801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5927  -10.9217    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  0  0  0  0
  1  5  1  0  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>
M2MDB000550

> <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)

> <INCHI_KEY>
NMDWGEGFJUBKLB-UHFFFAOYSA-N

> <FORMULA>
C5H8O4

> <MOLECULAR_WEIGHT>
132.1146

> <EXACT_MASS>
132.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
11.81763978867469

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
2-acetyllactic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB04002

> <GENERIC_NAME>
2-Acetolactate

$$$$