Mrv1652306031609282D          

 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
    1.4289    0.8250    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
    0.0000    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  3  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045591

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=CC=CC(F)=C1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C7H5FN2/c8-6-2-1-3-7(10)5(6)4-9/h1-3H,10H2

> <INCHI_KEY>
IQUNZGOZUJITBJ-UHFFFAOYSA-N

> <FORMULA>
C7H5FN2

> <MOLECULAR_WEIGHT>
136.129

> <EXACT_MASS>
136.043676332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.26355163657953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-fluorobenzonitrile

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
1.1431179866666665

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.19172777008628

> <JCHEM_PKA_STRONGEST_BASIC>
1.4971512268214153

> <JCHEM_POLAR_SURFACE_AREA>
49.81

> <JCHEM_REFRACTIVITY>
36.6964

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-fluorobenzonitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-fluoroanhranilonitrile

> <CAS>
77326-36-4

$$$$