Mrv0541 02241204102D          

 14 14  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 Cl  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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
  9 12  1  0  0  0  0
 12 13  3  0  0  0  0
  6 14  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1697

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(NN=C(C#N)C#N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H5ClN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4,13H

> <INCHI_KEY>
UGTJLJZQQFGTJD-UHFFFAOYSA-N

> <FORMULA>
C9H5ClN4

> <MOLECULAR_WEIGHT>
204.616

> <EXACT_MASS>
204.020273887

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.17412068790767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-chlorophenyl)-1-cyanomethanecarbohydrazonoyl cyanide

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.1936084326666663

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.596133924757995

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9773083044539317

> <JCHEM_POLAR_SURFACE_AREA>
71.97

> <JCHEM_REFRACTIVITY>
54.28570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
CCCP

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1697

> <NAME>
Carbonyl cyanide m-chlorophenyl hydrazone

> <CAS>
555-60-2

> <SYNONYMS>
((3-Chlorophenyl)hydrazono)malononitrile; ((3-Chlorophenyl)hydrazono)propanedinitrile; (3-Chlorophenyl)hydrazonomalononitrile; 2-((3-Chlorophenyl)hydrazono)malononitrile; 2-[(3-Chlorophenyl)hydrazinylidene]propanedinitrile; Carbonyl cyanide (m-chlorophenyl)hydrazone; Carbonyl cyanide 3-chlorophenylhydrazone; Carbonyl cyanide chlorophenylhydrazone; Carbonyl cyanide m chlorophenyl hydrazone; Carbonyl cyanide m-chlorophenylhydrazone; Carbonyl cyanide meta chlorophenyl hydrazone; Carbonyl cyanide meta-chlorophenyl hydrazone; Carbonyl cyanide, (3-chlorophenyl)hydrazone; CARBONYL CYANIDE, 3-CHLORO-PHENYLHYDRAZONE; Carbonyl cyanide, 3-chlorophenylhydrazone; Carbonyl cyanide-m-chlorophenylhydrazone; Carbonylcyanide m-chlorophenylhydrazone; Carbonylcyanide-3-chlorophenylhydrazone; Carbonylcyanide-m-chlorophenylhydrazone; CCCP; CCP; M-chlorophenyl carbonylcyanide hydrazone; M-CL-CCP; Mesoxalonitrile 3-chlorophenylhydrazone; Mesoxalonitrile, (m-chlorophenyl)hydrazone; Mesoxalonitrile, (m-chlorophenyl)hydrazone (8CI); N'-(3-chlorophenyl)carbonohydrazonoyl dicyanide; Propanedinitrile, {[(3-chlorophenyl)hydrazono]-}; [(3-chlorophenyl)hydrazono]malononitrile; [(3-chlorophenyl)hydrazono]propanedinitrile; [2-(3-chlorophenyl)hydrazinylidene]propanedinitrile

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Cyanide Compound; Nitrile; Hydrazine; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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