Mrv0541 02241204312D          

  4  3  0  0  0  0            999 V2000
    2.4750    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D0754

> <DATABASE_NAME>
t3db

> <SMILES>
N#CC#N

> <INCHI_IDENTIFIER>
InChI=1S/C2N2/c3-1-2-4

> <INCHI_KEY>
JMANVNJQNLATNU-UHFFFAOYSA-N

> <FORMULA>
C2N2

> <MOLECULAR_WEIGHT>
52.0348

> <EXACT_MASS>
52.00614801

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
4.002468671425445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
carbononitridic cyanide

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
0.18547949733333333

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
47.58

> <JCHEM_REFRACTIVITY>
12.397200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyanogen

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0754

> <NAME>
Cyanogen

> <CAS>
460-19-5

> <SYNONYMS>
(CN)2; Bis(nitridocarbon)(C--C); C2N2; Carbon mononitride; Carbon nitride; Carbon nitride (C2N2); Cyanogen gas; Cyanogen radical; Dicyan; Dicyanogen; Ethanedinitrile; Monocyanogen; NCCN; Nitriloacetonitrile; Oxalic acid dinitrile; Oxalic nitrile; Oxalonitrile; Oxalyl cyanide; Prussite

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

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