Molecule

ID:11495

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₂S
Molecular Mass
221.27554
Exact Mass
221.0510496
Charge
0
InChI
InChI=1S/C11H11NO2S/c13-11(14)6-4-8-3-5-9(12-8)10-2-1-7-15-10/h1-3,5,7,12H,4,6H2,(H,13,14)
InChIKey
RZAOREOUQVDFQX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccc([nH]1)c1cccs1
Isomeric Smiles
c1([nH]c(cc1)CCC(=O)O)c1sccc1
Calculated Properties
JChem
Acid pKa
5.1813626
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.7552437
LogD (pH = 7.4)
0.04338788
Log P
2.243915
Molar Refractivity
58.6605
Polarizability
23.662169
Polar Surface Area
53.09
Rotatable Bonds
4
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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