Molecule

ID:30771

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₂S
Molecular Mass
219.25966
Exact Mass
219.03539953
Charge
0
InChI
InChI=1S/C11H9NO2S/c13-11(14)9-7-15-10(12-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14)
InChIKey
OUVVHURAIHESSK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1csc(n1)Cc1ccccc1
Isomeric Smiles
c1(nc(sc1)Cc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1908321
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.33756006
LogD (pH = 7.4)
-0.8158763
Log P
2.6328764
Molar Refractivity
57.3132
Polarizability
21.830404
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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