Molecule

ID:112772

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈F₆MgO₄
Molecular Mass
330.4635392
Exact Mass
330.01771976
Charge
0
InChI
InChI=1S/2C5H5F3O2.Mg/c2*1-3(9)2-4(10)5(6,7)8;/h2*2,10H,1H3;/q;;+2/p-2
InChIKey
IBEXPNWWHIIQCH-UHFFFAOYSA-L
Canonic Smiles
[O-]/C(=C\C(=O)C)/C(F)(F)F.[O-]/C(=C\C(=O)C)/C(F)(F)F.[Mg+2]
Isomeric Smiles
[Mg+2].CC(=O)/C=C(\[O-])/C(F)(F)F.CC(=O)/C=C(\[O-])/C(F)(F)F
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
39.891098
Polarizability
9.87203
Polar Surface Area
40.13
Rotatable Bonds
4
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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