Molecule

ID:76790

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₂S
Molecular Mass
221.27554
Exact Mass
221.0510496
Charge
0
InChI
InChI=1S/C11H11NO2S/c1-12-6-10(15-7-11(13)14)8-4-2-3-5-9(8)12/h2-6H,7H2,1H3,(H,13,14)
InChIKey
DVPGVQNKZXBQPX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1cn(c2c1cccc2)C
Isomeric Smiles
n1(c2c(cccc2)c(c1)SCC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.379644
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9401543
LogD (pH = 7.4)
-0.8130605
Log P
2.0905504
Molar Refractivity
61.0323
Polarizability
24.535177
Polar Surface Area
42.23
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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