Molecule

ID:21430

General Information
Structure
MolImage
Molecular Formula
C₆H₄Cl₃NO₂S
Molecular Mass
260.52546
Exact Mass
258.90283241
Charge
0
InChI
InChI=1S/C6H4Cl3NO2S/c7-3-1-4(8)6(5(9)2-3)13(10,11)12/h1-2H,(H2,10,11,12)
InChIKey
IPAFNZVMBOZODU-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)cc(c1S(=O)(=O)N)Cl
Isomeric Smiles
c1(cc(c(c(c1)Cl)S(=O)(=O)N)Cl)Cl
Calculated Properties
JChem
Acid pKa
7.559779
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.388074
LogD (pH = 7.4)
2.195959
Log P
2.3914106
Molar Refractivity
52.6303
Polarizability
21.55742
Polar Surface Area
60.16
Rotatable Bonds
1
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
References
Bioactivity
Navigation