Mrv1572004221603002D          

 14 14  0  0  0  0            999 V2000
    0.0000   -2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.6654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    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  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016227

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H11N.ClH/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-9H,13H2;1H

> <INCHI_KEY>
GUHXYHYUBFCYGJ-UHFFFAOYSA-N

> <FORMULA>
C12H12ClN

> <MOLECULAR_WEIGHT>
205.69

> <EXACT_MASS>
205.0658271

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.492890788228753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[1,1'-biphenyl]-4-amine hydrochloride

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.7915452239999996

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.2792183617931405

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
55.89460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[1,1'-biphenyl]-4-amine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-Biphenylamine hydrochloride

> <CAS>
2113-61-3

> <SYNONYMS>
[1,1'-biphenyl]-4-amine hydrochloride

$$$$