Mrv0541 02241205182D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1415

> <DATABASE_NAME>
t3db

> <SMILES>
O=CO[Ni]OC=O

> <INCHI_IDENTIFIER>
InChI=1S/2CH2O2.Ni/c2*2-1-3;/h2*1H,(H,2,3);/q;;+2/p-2

> <INCHI_KEY>
HZPNKQREYVVATQ-UHFFFAOYSA-L

> <FORMULA>
C2H2NiO4

> <MOLECULAR_WEIGHT>
148.7283

> <EXACT_MASS>
147.930656474

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.24070404699826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(formyloxy)nickelio formate

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-1.0661999999999998

> <ALOGPS_LOGS>
0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.233355790121648

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
14.451200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nickel formate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1415

> <NAME>
Nickel formate

> <CAS>
15843-02-4

> <SYNONYMS>
Formic acid, nickel salt; Formic acid, nickel(2+) salt; Nickel diformate; Nickel formic acid

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

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