Mrv1572004221603062D          

 15 15  0  0  0  0            999 V2000
   -0.8165   -2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413    1.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165    0.2357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449    0.0000    0.0000 Cl  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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016388

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.NC1=CC=C(NC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2.ClH/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;/h1-9,14H,13H2;1H

> <INCHI_KEY>
PNEVDCGZQWFIKV-UHFFFAOYSA-N

> <FORMULA>
C12H13ClN2

> <MOLECULAR_WEIGHT>
220.7

> <EXACT_MASS>
220.0767261

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.79193189421161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N1-phenylbenzene-1,4-diamine hydrochloride

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.584245637333333

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.404525430204053

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
59.24460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-phenyl-p-phenylenediamine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
N-Phenyl-1,4-benzenediamine hydrochloride

> <CAS>
2198-59-6

$$$$