Mrv1652306031609122D          

 30 33  0  0  0  0            999 V2000
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  0  0  0  0
 11 10  2  0  0  0  0
 14  6  2  0  0  0  0
 14 12  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  2  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 17 14  1  0  0  0  0
 18 12  2  0  0  0  0
 19 11  1  0  0  0  0
 20 13  1  0  0  0  0
 20 19  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 18  1  0  0  0  0
 24 15  1  0  0  0  0
 25 19  1  0  0  0  0
 26 16  1  4  0  0  0
 26 23  2  0  0  0  0
 27 20  1  0  0  0  0
 28 21  2  0  0  0  0
 28 27  1  0  0  0  0
 29 22  2  0  0  0  0
 30 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM013000

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=NC1=CC=CC=C1)C1=CC2=CC=CC=C2\C(=N/NC2=C(Cl)C=CC(Cl)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H15Cl2N3O2/c24-15-10-11-19(25)20(13-15)27-28-21-17-9-5-4-6-14(17)12-18(22(21)29)23(30)26-16-7-2-1-3-8-16/h1-13,27H,(H,26,30)/b28-21+

> <INCHI_KEY>
VCYBIENCKPXWDZ-SGWCAAJKSA-N

> <FORMULA>
C23H15Cl2N3O2

> <MOLECULAR_WEIGHT>
436.29

> <EXACT_MASS>
435.0541321

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
44.44678303985519

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-4-[2-(2,5-dichlorophenyl)hydrazin-1-ylidene]-3-oxo-N-phenyl-3,4-dihydronaphthalene-2-carboximidic acid

> <ALOGPS_LOGP>
5.41

> <JCHEM_LOGP>
6.874770605376071

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.362212732562366

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.841438209663405

> <JCHEM_PKA_STRONGEST_BASIC>
2.260611615649912

> <JCHEM_POLAR_SURFACE_AREA>
74.05

> <JCHEM_REFRACTIVITY>
122.61899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-4-[2-(2,5-dichlorophenyl)hydrazin-1-ylidene]-3-oxo-N-phenylnaphthalene-2-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Naphthalenecarboxamide, 4-[(2,5-dichlorophenyl)azo]-3-hydroxy-N-phenyl-

> <CAS>
6041-94-7

> <SYNONYMS>
4-[(2,5-dichlorophenyl)azo]-3-hydroxy-N-phenylnaphthalene-2-carboxamide

$$$$