Molecule

ID:100594

General Information
Structure
MolImage
Molecular Formula
C₁₁H₆F₃NO₂
Molecular Mass
241.1660496
Exact Mass
241.0350631
Charge
0
InChI
InChI=1S/C11H6F3NO2/c12-11(13,14)8-4-5-15-9-6(8)2-1-3-7(9)10(16)17/h1-5H,(H,16,17)
InChIKey
LJLOIOVSOLZOAZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc2c1nccc2C(F)(F)F
Isomeric Smiles
n1ccc(c2cccc(c12)C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
0.9583396
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.32293954
LogD (pH = 7.4)
-0.7864983
Log P
1.4635472
Molar Refractivity
53.2092
Polarizability
20.406773
Polar Surface Area
50.19
Rotatable Bonds
2
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