Mrv0541 02241205062D          

 10  4  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
    4.4786    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.4750    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
    5.1857   -3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1857   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0107   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
M  CHG  3   5   2   6  -1   8  -1
M  END
> <DATABASE_ID>
T3D1220

> <DATABASE_NAME>
t3db

> <SMILES>
N.N.N.N.[Cu++].[O-]S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/Cu.4H3N.H2O4S/c;;;;;1-5(2,3)4/h;4*1H3;(H2,1,2,3,4)/q+2;;;;;/p-2

> <INCHI_KEY>
MJIHMGIXWVSFTF-UHFFFAOYSA-L

> <FORMULA>
CuH12N4O4S

> <MOLECULAR_WEIGHT>
227.731

> <EXACT_MASS>
226.987526661

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.805291890677037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
copper(2+) ion tetraamine sulfate

> <JCHEM_LOGP>
-0.8415520233333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8964254257138706

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.034349054191991

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
11.5274

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
copper(2+) ion tetraamine sulfate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1220

> <NAME>
Tetramminecopper(II) sulfate

> <CAS>
10380-29-7

> <SYNONYMS>
Copper(2+), tetraammine-, sulfate (1:1), monohydrate; Cupric sulfate, ammoniated; Tetramminecopper(II) sulfic acid; Tetramminecopper(II) sulphate; Tetramminecopper(II) sulphic acid

> <TYPES>
Inorganic Compound; Organic Compound; Amine; Copper Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

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