Molecule

ID:113173

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₂S
Molecular Mass
223.29142
Exact Mass
223.06669966
Charge
0
InChI
InChI=1S/C11H13NO2S/c1-9-2-4-10(5-3-9)12-11-6-7-15(13,14)8-11/h2-7,11-12H,8H2,1H3
InChIKey
WFUOZPNGTQPNEE-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)NC1C=CS(=O)(=O)C1
Isomeric Smiles
S1(=O)(=O)CC(C=C1)Nc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
14.803194
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0424002
LogD (pH = 7.4)
1.0555238
Log P
1.0556937
Molar Refractivity
61.7541
Polarizability
23.802757
Polar Surface Area
46.17
Rotatable Bonds
2
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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