Mrv0541 09071422412D          

 13 13  0  0  0  0            999 V2000
    1.4289   -0.0000    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
    1.4289    0.8250    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
   -0.0000   -2.4750    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  3  0  0  0  0
 13  7  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D4657

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H5ClN2/c11-10-3-1-8(2-4-10)5-9(6-12)7-13/h1-5H

> <INCHI_KEY>
FQSXBLOWLYPURG-UHFFFAOYSA-N

> <FORMULA>
C10H5ClN2

> <MOLECULAR_WEIGHT>
188.613

> <EXACT_MASS>
188.014125877

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
18.389814336214727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-chlorophenyl)methylidene]propanedinitrile

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.7766050913333333

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
47.58

> <JCHEM_REFRACTIVITY>
51.89760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-chlorophenyl)methylidene]propanedinitrile

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4657

> <NAME>
P-Chlorobenzylidenemalonitrile

> <CAS>
1867-38-5

> <TYPES>
Organic Compound; Organochloride; Nitrile; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$