Molecule

ID:10318

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀OS
Molecular Mass
166.2401
Exact Mass
166.04523594
Charge
0
InChI
InChI=1S/C9H10OS/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKey
XREBEJBUPRGGTB-UHFFFAOYSA-N
Canonic Smiles
CC(=O)CSc1ccccc1
Isomeric Smiles
c1cccc(c1)SCC(=O)C
Calculated Properties
JChem
Acid pKa
18.509825
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.0977378
LogD (pH = 7.4)
2.0977378
Log P
2.0977378
Molar Refractivity
48.6002
Polarizability
18.975632
Polar Surface Area
17.07
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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