Mrv1909 11182221322D          

  7  6  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 O   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 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
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17135

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C(=O)CBr

> <INCHI_IDENTIFIER>
InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)

> <INCHI_KEY>
PRRZDZJYSJLDBS-UHFFFAOYSA-N

> <FORMULA>
C3H3BrO3

> <MOLECULAR_WEIGHT>
166.958

> <EXACT_MASS>
165.926557

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.015938333449224764

> <JCHEM_AVERAGE_POLARIZABILITY>
10.34492836533802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
0.788713026

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.131088923357225

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7912445760953353

> <JCHEM_PKA_STRONGEST_BASIC>
-9.902696131257606

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
25.726399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromopyruvic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17135

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Bromopyruvate

> <SYNONYMS>
3-bromo-2-oxopropanoic acid; 3-bromopyruvate; 3-bromopyruvic acid; Bromopyruvic acid

$$$$