Molecule

ID:96406

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉F₃O₂
Molecular Mass
218.1724696
Exact Mass
218.05546419
Charge
0
InChI
InChI=1S/C10H9F3O2/c1-15-8-4-2-7(3-5-8)6-9(14)10(11,12)13/h2-5H,6H2,1H3
InChIKey
YLMHLXFFVYFSNR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CC(=O)C(F)(F)F
Isomeric Smiles
O=C(C(F)(F)F)Cc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
9.171154
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9151845
LogD (pH = 7.4)
2.9079876
Log P
2.915277
Molar Refractivity
48.3901
Polarizability
17.841381
Polar Surface Area
26.3
Rotatable Bonds
4
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