Mrv1572004221603532D          

  7  6  0  0  0  0            999 V2000
    0.8250    1.4289    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 Br  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  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017364

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H4Br2O2/c4-1-2(5)3(6)7/h2H,1H2,(H,6,7)

> <INCHI_KEY>
ZMYAKSMZTVWUJB-UHFFFAOYSA-N

> <FORMULA>
C3H4Br2O2

> <MOLECULAR_WEIGHT>
231.871

> <EXACT_MASS>
229.857805

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
13.440928092985391

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dibromopropanoic acid

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.5614347526666665

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2442143839764346

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
32.4525

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propanoic acid, 2,3-dibromo-

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,3-Dibromopropionic acid

> <CAS>
600-05-5

> <SYNONYMS>
2,3-Dibromopropanonic acid

$$$$