Molecule

ID:94464

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁F₃O₃
Molecular Mass
260.2091496
Exact Mass
260.06602887
Charge
0
InChI
InChI=1S/C12H11F3O3/c1-2-18-11(17)7-10(16)8-5-3-4-6-9(8)12(13,14)15/h3-6H,2,7H2,1H3
InChIKey
KMPAHDWULITWIH-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CC(=O)c1ccccc1C(F)(F)F
Isomeric Smiles
O=C(c1c(cccc1)C(F)(F)F)CC(=O)OCC
Calculated Properties
JChem
Acid pKa
10.551715
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8036685
LogD (pH = 7.4)
2.8033664
Log P
2.8036723
Molar Refractivity
58.2963
Polarizability
21.609219
Polar Surface Area
43.37
Rotatable Bonds
6
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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