Mrv1652306031608452D          

 29 31  0  0  0  0            999 V2000
   -3.0493    3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243    3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    4.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    4.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    8.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    7.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   10.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   10.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243    7.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868    7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   10.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632   11.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243    5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868    8.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632   10.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   11.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    9.3474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507    9.3474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243    6.4895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   12.2052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   12.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257   12.2052    0.0000 O   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
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15  4  1  0  0  0  0
 16  4  1  0  0  0  0
 18  5  2  0  0  0  0
 18  6  1  0  0  0  0
 18 17  1  0  0  0  0
 19  7  2  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 20 10  1  0  0  0  0
 21 11  2  0  0  0  0
 21 12  1  0  0  0  0
 22 13  2  0  0  0  0
 22 14  1  0  0  0  0
 23 15  3  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  4  0  0  0
 25 24  2  0  0  0  0
 26 16  1  0  0  0  0
 26 17  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 27  2  0  0  0  0
 29 27  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045002

> <DATABASE_NAME>
chemdb

> <SMILES>
O=N(=O)C1=CC=C(C=C1)N=NC1=CC=C(C=C1)N(CCC#N)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19N5O2/c23-15-4-16-26(17-18-5-2-1-3-6-18)21-11-7-19(8-12-21)24-25-20-9-13-22(14-10-20)27(28)29/h1-3,5-14H,4,16-17H2

> <INCHI_KEY>
AJKOAOUQPNLZTF-UHFFFAOYSA-N

> <FORMULA>
C22H19N5O2

> <MOLECULAR_WEIGHT>
385.427

> <EXACT_MASS>
385.153874872

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
41.80417233348523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[benzyl({4-[2-(4-nitrophenyl)diazen-1-yl]phenyl})amino]propanenitrile

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
5.924585565999999

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.6732824178225643

> <JCHEM_POLAR_SURFACE_AREA>
97.57

> <JCHEM_REFRACTIVITY>
116.50619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[benzyl({4-[2-(4-nitrophenyl)diazen-1-yl]phenyl})amino]propanenitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
Propanenitrile, 3-[[4-[2-(4-nitrophenyl)diazenyl]phenyl](phenylmethyl)amino]-

> <CAS>
96662-24-7

$$$$