Mrv0541 09231415502D          

  5  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ba  0  2  0  0  0  0  0  0  0  0  0  0
    2.8286    0.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.0036    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.6500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  3  0  0  0  0
  4  5  3  0  0  0  0
M  CHG  3   1   2   2  -1   4  -1
M  END
> <DATABASE_ID>
T3D1103

> <DATABASE_NAME>
t3db

> <SMILES>
[Ba++].[C-]#N.[C-]#N

> <INCHI_IDENTIFIER>
InChI=1S/2CN.Ba/c2*1-2;/q2*-1;+2

> <INCHI_KEY>
UNLSXXHOHZUADN-UHFFFAOYSA-N

> <FORMULA>
C2BaN2

> <MOLECULAR_WEIGHT>
189.362

> <EXACT_MASS>
189.911389283

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
2.068129546361004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
barium(2+) ion bis(iminomethanide)

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.34619831566666665

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.499999999999998

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
15.814900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
barium(2+) ion bis(cyanide)

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1103

> <NAME>
Barium cyanide

> <CAS>
542-62-1

> <SYNONYMS>
Ba(CN)2; Barium dicyanide

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

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