Molecule

ID:42637

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉F₃N₂OS
Molecular Mass
286.2728696
Exact Mass
286.03876858
Charge
0
InChI
InChI=1S/C12H9F3N2OS/c1-7(18)10-6-16-11(19-10)17-9-5-3-2-4-8(9)12(13,14)15/h2-6H,1H3,(H,16,17)
InChIKey
ILPURAMKHTWBTP-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cnc(s1)Nc1ccccc1C(F)(F)F
Isomeric Smiles
c1cccc(c1C(F)(F)F)Nc1ncc(s1)C(=O)C
Calculated Properties
JChem
Acid pKa
10.9937935
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3240476
LogD (pH = 7.4)
3.3240407
Log P
3.3241498
Molar Refractivity
65.3865
Polarizability
23.835356
Polar Surface Area
41.99
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