Molecule

ID:110602

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₂S
Molecular Mass
247.31282
Exact Mass
247.06669966
Charge
0
InChI
InChI=1S/C13H13NO2S/c1-11-7-5-6-10-13(11)14-17(15,16)12-8-3-2-4-9-12/h2-10,14H,1H3
InChIKey
BIZZAMCVUWYVCZ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccccc1NS(=O)(=O)c1ccccc1
Isomeric Smiles
Cc1ccccc1NS(=O)(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
7.9187284
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9728684
LogD (pH = 7.4)
2.8741753
Log P
2.9743326
Molar Refractivity
67.9314
Polarizability
26.94905
Polar Surface Area
46.17
Rotatable Bonds
2
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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