Molecule

ID:94459

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁F₃O₄
Molecular Mass
276.2085496
Exact Mass
276.06094349
Charge
0
InChI
InChI=1S/C12H11F3O4/c1-2-18-11(17)7-9(16)8-5-3-4-6-10(8)19-12(13,14)15/h3-6H,2,7H2,1H3
InChIKey
LBGLHTJPJUBPRA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CC(=O)c1ccccc1OC(F)(F)F
Isomeric Smiles
O=C(c1c(cccc1)OC(F)(F)F)CC(=O)OCC
Calculated Properties
JChem
Acid pKa
10.300141
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.3569286
LogD (pH = 7.4)
3.3563898
Log P
3.3569353
Molar Refractivity
55.3929
Polarizability
22.39772
Polar Surface Area
52.6
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
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Molecule Details
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References
Bioactivity
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