Mrv1572004201614312D          

  6  5  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   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
    0.8250    1.4289    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 Cl  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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015934

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C(Cl)Br

> <INCHI_IDENTIFIER>
InChI=1S/C2H2BrClO2/c3-1(4)2(5)6/h1H,(H,5,6)

> <INCHI_KEY>
GEHJBWKLJVFKPS-UHFFFAOYSA-N

> <FORMULA>
C2H2BrClO2

> <MOLECULAR_WEIGHT>
173.39

> <EXACT_MASS>
171.89267

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
10.392486176244558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromo-2-chloroacetic acid

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
0.7863404543333332

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9731022545976606

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
25.4361

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromochloroacetic acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
Bromochloroacetic acid

$$$$