Mrv0541 02241205192D          

 16  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 Cr  0  1  0  0  0  0  0  0  0  0  0  0
    2.1214   -1.6500    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    2.9464   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929   -1.6500    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    6.7179   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5429   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.3000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464   -3.3000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    3.7714   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 14 15  1  0  0  0  0
 15 16  3  0  0  0  0
M  CHG  6   3   1   4   3   5  -1   8  -1  11  -1  14  -1
M  END
> <DATABASE_ID>
T3D1452

> <DATABASE_NAME>
t3db

> <SMILES>
N.N.[NH4+].[Cr+3].[S-]C#N.[S-]C#N.[S-]C#N.[S-]C#N

> <INCHI_IDENTIFIER>
InChI=1S/4CHNS.Cr.3H3N/c4*2-1-3;;;;/h4*3H;;3*1H3/q;;;;+3;;;/p-3

> <INCHI_KEY>
ZGLIQORZYPZFPW-UHFFFAOYSA-K

> <FORMULA>
C4H10CrN7S4

> <MOLECULAR_WEIGHT>
336.425

> <EXACT_MASS>
335.928563019

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
4.748552853899979

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chromium(3+) ion ammonium tetrakis(cyanosulfanide) diamine

> <JCHEM_LOGP>
0.5057528946666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.49709613151900633

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
16.0894

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
chromium(3+) ion ammonium diamine tetrathiocyanate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1452

> <NAME>
Ammonium tetrathiocyanato-diamminechromate(III)

> <CAS>
13573-16-5

> <SYNONYMS>
Ammonium diamminetetrakis(thiocyanato-N)chromate(1-); Ammonium reineckate; Ammonium tetrathiocyanato-diamminechromic acid(III); Chromate(1-), diamminetetrakis(thiocyanato-N)-, ammonium; Reinecke salt

> <TYPES>
Organic Compound; Chromium Compound; Amine; Cyanide Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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