Molecule

ID:96099

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈Cl₂F₃N₃O₂S
Molecular Mass
398.1877296
Exact Mass
396.96663753
Charge
0
InChI
InChI=1S/C13H8Cl2F3N3O2S/c14-11-5-8(6-12(15)20-11)7-19-21-24(22,23)10-4-2-1-3-9(10)13(16,17)18/h1-7,21H
InChIKey
SGKJINORFUGRRB-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(/C=N/NS(=O)(=O)c2ccccc2C(F)(F)F)cc(n1)Cl
Isomeric Smiles
S(=O)(=O)(c1c(cccc1)C(F)(F)F)N/N=C/c1cc(nc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
8.911316
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.0283375
LogD (pH = 7.4)
4.110637
Log P
4.027145
Molar Refractivity
86.864
Polarizability
32.167747
Polar Surface Area
71.42
Rotatable Bonds
4
Lipinski's Rule of Five
true
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