17604
  Mrv0541 07191214362D          

 18 18  0  0  0  0            999 V2000
    1.6500   -0.6188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.7755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -2.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.7803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 12  3  0  0  0  0
  3 13  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4660

> <DATABASE_NAME>
t3db

> <SMILES>
[H]C(=C(C#N)C#N)C1=C([H])C([H])=C([H])C([H])=C1Cl

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

> <INCHI_KEY>
JJNZXLAFIPKXIG-UHFFFAOYSA-N

> <FORMULA>
C10H5ClN2

> <MOLECULAR_WEIGHT>
188.613

> <EXACT_MASS>
188.014125877

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.144773225682933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.7766050913333333

> <ALOGPS_LOGS>
-3.74

> <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>
3.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
CS gas

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4660

> <NAME>
2-Chlorobenzylidene malononitrile

> <CAS>
2698-41-1

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

$$$$