Molecule

ID:101774

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₃S
Molecular Mass
261.29634
Exact Mass
261.04596422
Charge
0
InChI
InChI=1S/C13H11NO3S/c15-10-11-5-4-6-12(9-11)14-18(16,17)13-7-2-1-3-8-13/h1-10,14H
InChIKey
XYNPRCCUVAUTHD-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccc(c1)NS(=O)(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(Nc1cc(C=O)ccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
7.7702513
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1713545
LogD (pH = 7.4)
2.0398102
Log P
2.1734135
Molar Refractivity
69.4742
Polarizability
27.086906
Polar Surface Area
63.24
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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