Mrv0541 02241204122D          

  3  2  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 I   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>
T3D0758

> <DATABASE_NAME>
t3db

> <SMILES>
IC#N

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

> <INCHI_KEY>
WPBXOELOQKLBDF-UHFFFAOYSA-N

> <FORMULA>
CIN

> <MOLECULAR_WEIGHT>
152.9219

> <EXACT_MASS>
152.907542425

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
7.119304746912161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
carbononitridic iodide

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
-0.1099

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
19.996399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyanogen iodide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0758

> <NAME>
Cyanogen iodide

> <CAS>
506-78-5

> <SYNONYMS>
Carbononitridic iodide; CNI; Cyanic iodide; Cyanogen monoiodide; ICN; Iodine cyanide; Iodine monocyanide; Iodocyanide

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

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