Mrv1652305171803392D          

  8  7  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    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  0  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
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003771

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O3/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)

> <INCHI_KEY>
GCXJINGJZAOJHR-UHFFFAOYSA-N

> <FORMULA>
C5H8O3

> <MOLECULAR_WEIGHT>
116.1152

> <EXACT_MASS>
116.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.087058497494908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-3-oxobutanoic acid

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
0.5414945326666666

> <ALOGPS_LOGS>
-0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.76251789577401

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.174423632224775

> <JCHEM_PKA_STRONGEST_BASIC>
-7.532727734312502

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
27.1134

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetopropionic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003771

> <GENERIC_NAME>
2-Methylacetoacetic acid

> <SYNONYMS>
(+/-)-2-Methyl-3-oxobutanoate; (+/-)-2-Methyl-3-oxobutanoic acid; 2-Acetylpropionic acid; 2-Methyl-3-ketobutyric acid; 2-methyl-3-oxo-Butanoate; 2-methyl-3-oxo-Butanoic acid; 2-Methyl-3-oxo-butyric acid; 2-methyl-3-oxobutanoate; 2-methyl-3-oxobutanoic acid; 2-Methyl-3-oxobutyric acid; 2-methyl-Acetoacetic acid; 2-Methylacetoacetic acid; 3-Oxo-2-methylbutyric acid; a-Methylacetoacetic acid; Alpha-methylacetoacetate; alpha-Methylacetoacetic acid

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