Molecule

ID:99949

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₆F₁₂O₈Zr
Molecular Mass
703.5410784
Exact Mass
701.97006011
Charge
0
InChI
InChI=1S/4C5H5F3O2.Zr/c4*1-3(9)2-4(10)5(6,7)8;/h4*2,10H,1H3;/q;;;;+4/p-4
InChIKey
WYYHZWGGPPBCMA-UHFFFAOYSA-J
Canonic Smiles
[O-]/C(=C\C(=O)C)/C(F)(F)F.[O-]/C(=C\C(=O)C)/C(F)(F)F.[O-]/C(=C\C(=O)C)/C(F)(F)F.[O-]/C(=C\C(=O)C)/C(F)(F)F.[Zr+4]
Isomeric Smiles
[Zr+4].FC(/C(=C/C(=O)C)/[O-])(F)F.FC(/C(=C/C(=O)C)/[O-])(F)F.FC(F)(F)/C(=C/C(=O)C)/[O-].FC(F)(F)/C(=C/C(=O)C)/[O-]
Calculated Properties
JChem
Acid pKa
4.7207155
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.09748985
LogD (pH = 7.4)
-1.6800448
Log P
0.942788
Molar Refractivity
39.8911
Polarizability
9.87203
Polar Surface Area
40.13
Rotatable Bonds
8
Lipinski's Rule of Five
false
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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