Molecule

ID:65968

General Information
Structure
MolImage
Molecular Formula
C₈H₄ClNO₅S
Molecular Mass
261.63906
Exact Mass
260.94987091
Charge
0
InChI
InChI=1S/C8H4ClNO5S/c9-16(13,14)4-1-2-6-5(3-4)7(11)15-8(12)10-6/h1-3H,(H,10,12)
InChIKey
YLRUKOOOADWBQH-UHFFFAOYSA-N
Canonic Smiles
O=c1oc(=O)c2c([nH]1)ccc(c2)S(=O)(=O)Cl
Isomeric Smiles
S(=O)(=O)(c1cc2c(=O)oc(=O)[nH]c2cc1)Cl
Calculated Properties
JChem
Acid pKa
9.150166
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.4223188
LogD (pH = 7.4)
1.4151435
Log P
1.4224112
Molar Refractivity
56.0205
Polarizability
21.55715
Polar Surface Area
89.54
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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