Molecule

ID:16433

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₂S
Molecular Mass
219.25966
Exact Mass
219.03539953
Charge
0
InChI
InChI=1S/C11H9NO2S/c13-10(14)7-15-11-9-4-2-1-3-8(9)5-6-12-11/h1-6H,7H2,(H,13,14)
InChIKey
PISYQRRSPUEVQL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nccc2c1cccc2
Isomeric Smiles
c12c(nccc1cccc2)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.2220993
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.57788557
LogD (pH = 7.4)
-1.0400177
Log P
1.5093492
Molar Refractivity
59.6559
Polarizability
24.193304
Polar Surface Area
50.19
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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