Molecule

ID:18729

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₂S
Molecular Mass
219.25966
Exact Mass
219.03539953
Charge
0
InChI
InChI=1S/C11H9NO2S/c13-10(14)6-9-7-15-11(12-9)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14)
InChIKey
LYHDWKGJPJRCTG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)c1ccccc1
Isomeric Smiles
n1c(scc1CC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.539786
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6695716
LogD (pH = 7.4)
-0.1015853
Log P
2.6804075
Molar Refractivity
67.3036
Polarizability
22.576252
Polar Surface Area
50.19
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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