Molecule

ID:98252

General Information
Structure
MolImage
Molecular Formula
C₅H₆F₃NiO₃+
Molecular Mass
229.7879496
Exact Mass
228.96224661
Charge
1
InChI
InChI=1S/C5H5F3O2.Ni.H2O/c1-3(9)2-4(10)5(6,7)8;;/h2,10H,1H3;;1H2/q;+2;/p-1
InChIKey
OEGOHWMGPATJDC-UHFFFAOYSA-M
Canonic Smiles
[O-]/C(=C\C(=O)C)/C(F)(F)F.O.[Ni+2]
Isomeric Smiles
FC(/C(=C/C(=O)C)/[O-])(F)F.[Ni+2].O
Calculated Properties
JChem
Acid pKa
3.7207158
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.8360045
LogD (pH = 7.4)
-2.3542204
Log P
0.942788
Molar Refractivity
39.8911
Polarizability
9.87203
Polar Surface Area
40.13
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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