Molecule

ID:9458

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂OS
Molecular Mass
180.26668
Exact Mass
180.060886
Charge
0
InChI
InChI=1S/C10H12OS/c1-8-3-5-10(6-4-8)12-7-9(2)11/h3-6H,7H2,1-2H3
InChIKey
CYDGCRNQPJVYSN-UHFFFAOYSA-N
Canonic Smiles
CC(=O)CSc1ccc(cc1)C
Isomeric Smiles
c1c(ccc(c1)SCC(=O)C)C
Calculated Properties
JChem
Acid pKa
17.9624
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.6111593
LogD (pH = 7.4)
2.6111593
Log P
2.6111593
Molar Refractivity
53.6414
Polarizability
20.740643
Polar Surface Area
17.07
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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