Mrv1572004191603162D          

 21 21  0  0  0  0            999 V2000
    1.8933    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -3.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789    3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644   -2.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -2.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644   -2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501    1.5469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -0.9281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790    0.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644    0.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -0.9281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  2  0  0  0  0
 17 15  1  0  0  0  0
 19  7  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011526

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[H]\C(NC1=CC=CC=C1)=C(\[H])/C(/[H])=N/C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2.ClH/c1-3-8-14(9-4-1)16-12-7-13-17-15-10-5-2-6-11-15;/h1-13,16H;1H/b12-7+,17-13+;

> <INCHI_KEY>
PBKBURVPAHHUIK-LIQLGICFSA-N

> <FORMULA>
C15H15ClN2

> <MOLECULAR_WEIGHT>
258.75

> <EXACT_MASS>
258.0923762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
26.15317755315249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1E,3E)-3-(phenylimino)prop-1-en-1-yl]aniline hydrochloride

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
3.379979035

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.391096369190715

> <JCHEM_POLAR_SURFACE_AREA>
24.39

> <JCHEM_REFRACTIVITY>
75.0798

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1E,3E)-3-(phenylimino)prop-1-en-1-yl]aniline hydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
Benzenamine, N-[3-(phenylamino)-2-propen-1-ylidene]-, hydrochloride (1:1)

> <CAS>
28140-60-5

$$$$