Mrv1652304272018502D          

 13 13  0  0  0  0            999 V2000
    0.8250    1.4290    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
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -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
   -2.4750   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  3  0  0  0  0
  5 12  1  0  0  0  0
  6 11  3  0  0  0  0
  6 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005738

> <DATABASE_NAME>
CDB

> <SMILES>
CC1=CC(NC#N)=C(NC#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N4/c1-7-2-3-8(12-5-10)9(4-7)13-6-11/h2-4,12-13H,1H3

> <INCHI_KEY>
VFJWAHCWPAPFEN-UHFFFAOYSA-N

> <FORMULA>
C9H8N4

> <MOLECULAR_WEIGHT>
172.191

> <EXACT_MASS>
172.074896274

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.519472543876894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[2-(cyanoamino)-4-methylphenyl]amino}formonitrile

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.3932564520000001

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.490171934031494

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.22125656895466

> <JCHEM_POLAR_SURFACE_AREA>
71.64

> <JCHEM_REFRACTIVITY>
53.404600000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[2-(cyanoamino)-4-methylphenyl]amino}formonitrile

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005738

> <GENERIC_NAME>
N,N-Dicyano-4-methylphenylene diamine

$$$$