Molecule

ID:94467

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)8-3-5-9(6-4-8)12(13,14)15/h3-6H,2,7H2,1H3
InChIKey
HVHVSJPSNQIPEM-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CC(=O)c1ccc(cc1)C(F)(F)F
Isomeric Smiles
O=C(c1ccc(cc1)C(F)(F)F)CC(=O)OCC
Calculated Properties
JChem
Acid pKa
10.618988
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.803669
LogD (pH = 7.4)
2.8034103
Log P
2.8036723
Molar Refractivity
58.2963
Polarizability
21.608038
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
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation