Mrv0541 02241204302D          

  5  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ni  0  2  0  0  0  0  0  0  0  0  0  0
    3.2411    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0036    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
M  CHG  3   1   2   2  -1   4  -1
M  END
> <DATABASE_ID>
T3D0686

> <DATABASE_NAME>
t3db

> <SMILES>
[Ni++].[O-]C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/CH2O3.Ni/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2

> <INCHI_KEY>
ZULUUIKRFGGGTL-UHFFFAOYSA-L

> <FORMULA>
CNiO3

> <MOLECULAR_WEIGHT>
118.7023

> <EXACT_MASS>
117.920091788

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
3.5155256860644877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nickel(2+) ion carbonate

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.25005136566666664

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.638414228618219

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.052541895520343

> <JCHEM_POLAR_SURFACE_AREA>
63.19

> <JCHEM_REFRACTIVITY>
31.172400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nickel(2+) ion carbonate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0686

> <NAME>
Nickel carbonate

> <CAS>
3333-67-3

> <SYNONYMS>
Carbonic acid nickel salt; Carbonic acid nickel salt (1:1); Carbonic acid nickel(2+) salt (1:1); Nickel carbonic acid; Nickel monocarbonate; Nickel(2+) carbonate; Nickel(II) carbonate; Nickelous carbonate

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

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