Mrv0541 02241204572D          

 11 10  0  0  0  0            999 V2000
    1.7605   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 Ni  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0699

> <DATABASE_NAME>
t3db

> <SMILES>
NS(=O)(=O)O[Ni]OS(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/2H3NO3S.Ni/c2*1-5(2,3)4;/h2*(H3,1,2,3,4);/q;;+2/p-2

> <INCHI_KEY>
KERTUBUCQCSNJU-UHFFFAOYSA-L

> <FORMULA>
H4N2NiO6S2

> <MOLECULAR_WEIGHT>
250.865

> <EXACT_MASS>
249.886425172

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
15.505424897619665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(sulfamoyloxy)nickelio sulfamate

> <JCHEM_LOGP>
-2.2794

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.268108949370838

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.653884467837143

> <JCHEM_PKA_STRONGEST_BASIC>
-5.6348019210699976

> <JCHEM_POLAR_SURFACE_AREA>
138.78

> <JCHEM_REFRACTIVITY>
28.183600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(sulfamoyloxy)nickelio sulfamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0699

> <NAME>
Nickel sulfamate

> <CAS>
13770-89-3

> <SYNONYMS>
Nickel (II) sulfamate; Nickel bis(sulphamidate); Nickel sulfamic acid; Nickel sulfaminate; Nickel sulphamate; Nickel sulphamic acid; Nickel(2+) disulfamate; Nickel(2+) sulfamate; Nickel(II) sulfamate

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

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