Molecule

ID:22553

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClNO₄S
Molecular Mass
235.64484
Exact Mass
234.97060636
Charge
0
InChI
InChI=1S/C7H6ClNO4S/c1-14(12,13)7-3-2-5(8)4-6(7)9(10)11/h2-4H,1H3
InChIKey
RAXJLPRGSRMIGR-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)C
Isomeric Smiles
c1(c(ccc(c1)Cl)S(=O)(=O)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
19.504616
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.3575832
LogD (pH = 7.4)
1.3575832
Log P
1.3575832
Molar Refractivity
52.1911
Polarizability
20.265259
Polar Surface Area
79.96
Rotatable Bonds
2
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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