Mrv1652306031606572D          

  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 N   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>
CHEM043476

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H5Br2NO/c4-1-2(5)3(6)7/h2H,1H2,(H2,6,7)

> <INCHI_KEY>
DZQCMQRQFZXQKN-UHFFFAOYSA-N

> <FORMULA>
C3H5Br2NO

> <MOLECULAR_WEIGHT>
230.887

> <EXACT_MASS>
228.87379

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
13.975610607723299

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dibromopropanimidic acid

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
-1.0708286542599736

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.9055130549428503

> <JCHEM_PKA_STRONGEST_BASIC>
11.736052750744287

> <JCHEM_POLAR_SURFACE_AREA>
44.08

> <JCHEM_REFRACTIVITY>
45.2113

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dibromopropanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dibromopropionamide

> <CAS>
15102-42-8

$$$$