Molecule

ID:90398

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₂S
Molecular Mass
247.31282
Exact Mass
247.06669966
Charge
0
InChI
InChI=1S/C13H13NO2S/c15-17(16,13-9-5-2-6-10-13)14-11-12-7-3-1-4-8-12/h1-10,14H,11H2
InChIKey
GRTPAOVVVLZLDP-UHFFFAOYSA-N
Canonic Smiles
O=S(=O)(c1ccccc1)NCc1ccccc1
Isomeric Smiles
S(=O)(=O)(c1ccccc1)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
10.170786
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5274177
LogD (pH = 7.4)
2.5267742
Log P
2.5274258
Molar Refractivity
67.7252
Polarizability
27.029686
Polar Surface Area
46.17
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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