Molecule

ID:112031

General Information
Structure
Molecular Formula
C₄H₆NiO₄
Molecular Mass
176.78144
Exact Mass
175.96195157
Charge
0
InChI
InChI=1S/2C2H4O2.Ni/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2
InChIKey
AIYYMMQIMJOTBM-UHFFFAOYSA-L
Canonic Smiles
[O-]C(=O)C.[O-]C(=O)C.[Ni+2]
Isomeric Smiles
[Ni+2].CC(=O)[O-].CC(=O)[O-]
Calculated Properties
JChem
Acid pKa
4.54344
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-1.2242727
LogD (pH = 7.4)
-2.9968748
Log P
-0.22334571
Molar Refractivity
23.4808
Polarizability
4.912116
Polar Surface Area
40.13
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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