Mrv0541 02241217172D          

  8  7  0  0  0  0            999 V2000
   -0.2469   -0.9851    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469   -0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679   -0.2463    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679    0.9851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291    0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023   -0.9851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740   -0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    0.3283    0.0000 N   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
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  4  5  3  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB013134

> <DATABASE_NAME>
foodb

> <SMILES>
NC(=O)C(Br)(Br)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C3H2Br2N2O/c4-3(5,1-6)2(7)8/h(H2,7,8)

> <INCHI_KEY>
UUIVKBHZENILKB-UHFFFAOYSA-N

> <FORMULA>
C3H2Br2N2O

> <MOLECULAR_WEIGHT>
241.869

> <EXACT_MASS>
239.85338799

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.64194646612745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dibromo-2-cyanoacetamide

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
0.24330146

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.435937040976352

> <JCHEM_POLAR_SURFACE_AREA>
66.88

> <JCHEM_REFRACTIVITY>
35.378299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-dibromo-2-cyanoacetamide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013134

> <GENERIC_NAME>
2,2-Dibromo-2-cyanoacetamide

$$$$