Mrv0541 02241204312D          

  3  2  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D0756

> <DATABASE_NAME>
t3db

> <SMILES>
ClC#N

> <INCHI_IDENTIFIER>
InChI=1S/CClN/c2-1-3

> <INCHI_KEY>
QPJDMGCKMHUXFD-UHFFFAOYSA-N

> <FORMULA>
CClN

> <MOLECULAR_WEIGHT>
61.47

> <EXACT_MASS>
60.971926712

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
4.224708153676101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
carbononitridic chloride

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
0.5255681866666666

> <ALOGPS_LOGS>
-0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
12.791900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyanogen chloride

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0756

> <NAME>
Cyanogen chloride

> <CAS>
506-77-4

> <SYNONYMS>
Carbonitridic chloride; Chlorcyan; Chlorine cyanide; Chlorocyan; Chlorocyanide; Chlorocyanogen; Chloroformonitrle; CNCl; Cyanic chloride; Cyanochloride; NCCl

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

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