Mrv0541 02241205182D          

 23 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    3.0054    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    3.8893    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7875    0.0000 Co  0  1  0  0  0  0  0  0  0  0  0  0
    2.1214   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6718   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3863   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1007   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2222   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.9366   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6511   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5504   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863   -3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1007   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8152   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  CHG  8   2   1   3   1   4   1   5   3   6  -1   9  -1  12  -1  15  -1
M  CHG  2  18  -1  21  -1
M  END
> <DATABASE_ID>
T3D1399

> <DATABASE_NAME>
t3db

> <SMILES>
O.[K+].[K+].[K+].[Co+3].[O-]N=O.[O-]N=O.[O-]N=O.[O-]N=O.[O-]N=O.[O-]N=O

> <INCHI_IDENTIFIER>
InChI=1S/Co.3K.6HNO2.H2O/c;;;;6*2-1-3;/h;;;;6*(H,2,3);1H2/q+3;3*+1;;;;;;;/p-6

> <INCHI_KEY>
WLPLGDPHTBMXEF-UHFFFAOYSA-H

> <FORMULA>
CoH2K3N6O13

> <MOLECULAR_WEIGHT>
470.2764

> <EXACT_MASS>
469.792304957

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
2.4448587770475987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cobalt(3+) ion tripotassium hydrate hexanitrite

> <JCHEM_LOGP>
0.166137638

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.320000070774052

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4679102843579623

> <JCHEM_POLAR_SURFACE_AREA>
52.49

> <JCHEM_REFRACTIVITY>
7.6

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
cobalt(3+) ion tripotassium hydrate hexanitrite

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1399

> <NAME>
Potassium cobaltinitrite

> <CAS>
13782-01-9

> <SYNONYMS>
Potassium hexanitritocobaltate(III)

> <TYPES>
Inorganic Compound; Cobalt Compound; Nitrite; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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