Molecule

ID:124641

General Information
Structure
Molecular Formula
C₁₀H₁₁NO₂S
Molecular Mass
209.26484
Exact Mass
209.0510496
Charge
0
InChI
InChI=1S/C10H11NO2S/c12-14(13)7-6-10(8-14)11-9-4-2-1-3-5-9/h1-7,10-11H,8H2
InChIKey
LBFHMWULQVSCQO-UHFFFAOYSA-N
Canonic Smiles
O=S1(=O)C=CC(C1)Nc1ccccc1
Isomeric Smiles
S1(=O)(=O)CC(C=C1)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
14.803194
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5373342
LogD (pH = 7.4)
0.5422098
Log P
0.5422723
Molar Refractivity
56.7129
Polarizability
22.041103
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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