Mrv1652307092016152D          

  7  6  0  0  0  0            999 V2000
    1.4291   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0313    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001352

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)

> <INCHI_KEY>
HHDDCCUIIUWNGJ-UHFFFAOYSA-N

> <FORMULA>
C3H4O4

> <MOLECULAR_WEIGHT>
104.0615

> <EXACT_MASS>
104.010958616

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
8.16699861049387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2-oxopropanoic acid

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-0.7513740926666667

> <ALOGPS_LOGS>
0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.009350701452298

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5681387148679744

> <JCHEM_PKA_STRONGEST_BASIC>
-3.393691120437987

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
19.6919

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxypyruvic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001352

> <GENERIC_NAME>
Hydroxypyruvic acid

> <SYNONYMS>
3-Hydroxy-2-oxopropanoate; 3-Hydroxy-2-oxopropanoic acid; 3-Hydroxypyruvate; 3-Hydroxypyruvic acid; beta-Hydroxypyruvate; Hydroxypyruvate; OH-pyr; OH-pyruvate

$$$$