Molecule

ID:95171

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀F₆O₃
Molecular Mass
316.1964192
Exact Mass
316.0534135
Charge
0
InChI
InChI=1S/C12H10F6O3/c1-7(19)9-4-8(20-5-11(13,14)15)2-3-10(9)21-6-12(16,17)18/h2-4H,5-6H2,1H3
InChIKey
CUKRFIGOPWVJGQ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cc(ccc1OCC(F)(F)F)OCC(F)(F)F
Isomeric Smiles
O(c1ccc(c(c1)C(=O)C)OCC(F)(F)F)CC(F)(F)F
Calculated Properties
JChem
Acid pKa
15.443864
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.1257434
LogD (pH = 7.4)
3.1257434
Log P
3.1257434
Molar Refractivity
60.2874
Polarizability
22.01446
Polar Surface Area
35.53
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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