Molecule

ID:109449

General Information
Structure
MolImage
Molecular Formula
C₆H₅Cl₂NO₃S
Molecular Mass
242.0798
Exact Mass
240.93671939
Charge
0
InChI
InChI=1S/C6H5Cl2NO3S/c7-3-2-6(13(10,11)12)4(8)1-5(3)9/h1-2H,9H2,(H,10,11,12)
InChIKey
SJCTXIKOXTUQHC-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(c(cc1N)Cl)S(=O)(=O)O
Isomeric Smiles
Nc1c(Cl)cc(c(Cl)c1)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-4.1924005
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.84134865
LogD (pH = 7.4)
-0.843061
Log P
1.2661511
Molar Refractivity
50.9905
Polarizability
20.089848
Polar Surface Area
80.39
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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