Mrv1572004191603002D          

 10 10  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  3  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010522

> <DATABASE_NAME>
chemdb

> <SMILES>
BrC1=CC=C(CC#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H6BrN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2

> <INCHI_KEY>
MFHFWRBXPQDZSA-UHFFFAOYSA-N

> <FORMULA>
C8H6BrN

> <MOLECULAR_WEIGHT>
196.047

> <EXACT_MASS>
194.968362

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
16.209318394324843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-bromophenyl)acetonitrile

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.437695597333333

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.095215879466071

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
43.9677

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzeneacetonitrile, 4-bromo-

> <JCHEM_VEBER_RULE>
1

> <NAME>
Benzeneacetonitrile, 4-bromo-

> <CAS>
16532-79-9

$$$$