Molecule

ID:76131

General Information
Structure
MolImage
Molecular Formula
C₆H₆ClNO₃S
Molecular Mass
207.63474
Exact Mass
206.97569174
Charge
0
InChI
InChI=1S/C6H6ClNO3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,8H2,(H,9,10,11)
InChIKey
ZCGVPUAAMCMLTM-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)S(=O)(=O)O)N
Isomeric Smiles
Nc1c(cc(cc1)Cl)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-4.2370934
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4397271
LogD (pH = 7.4)
-1.4470335
Log P
0.69680977
Molar Refractivity
46.1857
Polarizability
18.073885
Polar Surface Area
80.39
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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