Molecule

ID:44671

General Information
Structure
MolImage
Molecular Formula
C₁₃H₆Cl₃NO₃S
Molecular Mass
362.61564
Exact Mass
360.9133971
Charge
0
InChI
InChI=1S/C13H6Cl3NO3S/c14-9-5-10(15)13(11(16)6-9)20-21(18,19)12-4-2-1-3-8(12)7-17/h1-6H
InChIKey
XKBVDFYANWSZLM-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccccc1S(=O)(=O)Oc1c(Cl)cc(cc1Cl)Cl
Isomeric Smiles
c1cc(c(cc1)C#N)S(=O)(=O)Oc1c(cc(cc1Cl)Cl)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.858302
LogD (pH = 7.4)
4.858302
Log P
4.858302
Molar Refractivity
81.0764
Polarizability
32.395695
Polar Surface Area
67.16
Rotatable Bonds
3
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