Mrv0541 02241204582D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 Ca  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  1  0  0  0  0
  4  5  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D0759

> <DATABASE_NAME>
t3db

> <SMILES>
N#C[Ca]C#N

> <INCHI_IDENTIFIER>
InChI=1S/2CN.Ca/c2*1-2;

> <INCHI_KEY>
OEYMAKISKGNYAV-UHFFFAOYSA-N

> <FORMULA>
C2CaN2

> <MOLECULAR_WEIGHT>
92.113

> <EXACT_MASS>
91.968739165

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
6.182674375350807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calciumdicarbonitrile

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-0.7198

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
47.58

> <JCHEM_REFRACTIVITY>
13.3112

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium cyanide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0759

> <NAME>
Calcium cyanide

> <CAS>
592-01-8

> <SYNONYMS>
Black cyanide; Ca(CN)2; Calcium dicyanice; Calcyan; Calcyanide; Cyanide of calcium; Cyanide salts; Cyanogas

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

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