Molecule

ID:34966

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁F₃O₃
Molecular Mass
260.2091496
Exact Mass
260.06602887
Charge
0
InChI
InChI=1S/C12H11F3O3/c1-2-18-9-5-3-8(4-6-9)10(16)7-11(17)12(13,14)15/h3-6H,2,7H2,1H3
InChIKey
HIMDLEBASPFIAK-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)C(=O)CC(=O)C(F)(F)F
Isomeric Smiles
C(C(=O)CC(=O)c1ccc(cc1)OCC)(F)(F)F
Calculated Properties
JChem
Acid pKa
7.630622
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.0810118
LogD (pH = 7.4)
2.883529
Log P
3.0842125
Molar Refractivity
58.578
Polarizability
21.609947
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
暂无数据
点击上传数据
References
Bioactivity
Navigation