Molecule

ID:95399

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₀Cl₃F₃N₄O₂S
Molecular Mass
497.7061096
Exact Mass
495.95421428
Charge
0
InChI
InChI=1S/C17H10Cl3F3N4O2S/c18-13-14(19)25-16(20)26-15(13)24-10-2-1-3-11(8-10)27-30(28,29)12-6-4-9(5-7-12)17(21,22)23/h1-8,27H,(H,24,25,26)
InChIKey
CKAQEUSSCMCPQO-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Nc2cccc(c2)NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c(c(n1)Cl)Cl
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C(F)(F)F)Nc1cccc(c1)Nc1c(c(nc(n1)Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
7.795341
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
5.784506
LogD (pH = 7.4)
5.659063
Log P
5.7864494
Molar Refractivity
110.4974
Polarizability
41.431038
Polar Surface Area
83.98
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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