Molecule

ID:89216

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClNO₄S
Molecular Mass
235.64484
Exact Mass
234.97060636
Charge
0
InChI
InChI=1S/C7H6ClNO4S/c8-14(12,13)5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2
InChIKey
CAXRPEAFHWDFTD-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)CS(=O)(=O)Cl
Isomeric Smiles
[N+](=O)(c1ccc(cc1)CS(=O)(=O)Cl)[O-]
Calculated Properties
JChem
Acid pKa
17.740229
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.6216693
LogD (pH = 7.4)
1.6216693
Log P
1.6216693
Molar Refractivity
51.1601
Polarizability
20.296741
Polar Surface Area
77.28
Rotatable Bonds
3
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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