Mrv0541 02241205222D          

 17 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    0.0000    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8321    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6571    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6536   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4786   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
M  CHG  6   3  -1   5  -1   8  -1  10  -1  13  -1  15  -1
M  END
> <DATABASE_ID>
T3D1635

> <DATABASE_NAME>
t3db

> <SMILES>
[V].[V].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/3H2O4S.2V/c3*1-5(2,3)4;;/h3*(H2,1,2,3,4);;/p-6

> <INCHI_KEY>
OYCGXLKTCYDJNJ-UHFFFAOYSA-H

> <FORMULA>
O12S3V2

> <MOLECULAR_WEIGHT>
390.071

> <EXACT_MASS>
389.743114884

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.805291890677037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
divanadium trisulfate

> <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>
divanadium trisulfate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1635

> <NAME>
Vanadium(III) sulfate

> <CAS>
13701-70-7

> <SYNONYMS>
Divanadium tris(sulphate); Sulfuric acid, vanadium(3+) salt (3:2); Vanadium trisulfate; Vanadium(III) sulfic acid; Vanadium(III) sulphate; Vanadium(III) sulphic acid

> <TYPES>
Inorganic Compound; Vanadium Compound; Industrial/Workplace Toxin; Synthetic Compound

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