Mrv0541 08261423172D          

 16  9  0  0  0  0            999 V2000
    0.2062   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8098   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3973    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6348   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5723    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0072    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.0018   -2.0072    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.0036   -2.0072    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6572    0.0000 Co  0  1  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  CHG  4  13  -1  14  -1  15  -1  16   3
M  END
> <DATABASE_ID>
T3D0682

> <DATABASE_NAME>
t3db

> <SMILES>
[Cl-].[Cl-].[Cl-].[Co+3].NCCN.NCCN.NCCN

> <INCHI_IDENTIFIER>
InChI=1S/3C2H8N2.3ClH.Co/c3*3-1-2-4;;;;/h3*1-4H2;3*1H;/q;;;;;;+3/p-3

> <INCHI_KEY>
NFUAZJFARNNNFB-UHFFFAOYSA-K

> <FORMULA>
C6H24Cl3CoN6

> <MOLECULAR_WEIGHT>
345.587

> <EXACT_MASS>
344.046003113

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
7.0816726643279795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cobalt(3+) ion tris(ethane-1,2-diamine) trichloride

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-1.4224426739999998

> <ALOGPS_LOGS>
0.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.686189055248613

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
17.8686

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cobalt(3+) ion tris(ethylenediamine) trichloride

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0682

> <NAME>
Tris(ethylenediamine)cobalt(III) chloride

> <CAS>
207802-43-5

> <SYNONYMS>
Tris(ethylenediamine)cobalt trichloride; Tris(ethylenediamine)cobalt(3+) chloride; Tris(ethylenediamine)cobalt(3+) Trichloride

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

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