Mrv1572004201615502D          

 17 17  0  0  0  0            999 V2000
    0.3126   -2.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -2.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019   -2.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019   -1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    2.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    3.2227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271    0.7477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -0.4898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019   -0.0773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306    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
  7  6  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016073

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N4.ClH/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10;/h1-8H,13-14H2;1H/b16-15+;

> <INCHI_KEY>
MCTQNEBFZMBRSQ-GEEYTBSJSA-N

> <FORMULA>
C12H13ClN4

> <MOLECULAR_WEIGHT>
248.71

> <EXACT_MASS>
248.0828741

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.260293386288797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(E)-2-phenyldiazen-1-yl]benzene-1,3-diamine hydrochloride

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.721287581333333

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.05990025929936

> <JCHEM_PKA_STRONGEST_BASIC>
3.570532428366618

> <JCHEM_POLAR_SURFACE_AREA>
76.76

> <JCHEM_REFRACTIVITY>
69.77780000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cotton orange hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Chrysoidine

> <CAS>
532-82-1

> <SYNONYMS>
C.I. Basic Oange 2

$$$$