Molecule

ID:79485

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄S
Molecular Mass
166.28316
Exact Mass
166.08162145
Charge
0
InChI
InChI=1S/C10H14S/c1-7-4-8(2)10(6-11)9(3)5-7/h4-5,11H,6H2,1-3H3
InChIKey
LJZYEPXPMRRXTA-UHFFFAOYSA-N
Canonic Smiles
SCc1c(C)cc(cc1C)C
Isomeric Smiles
SCc1c(cc(cc1C)C)C
Calculated Properties
JChem
Acid pKa
9.926292
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
3.9975145
LogD (pH = 7.4)
3.996332
Log P
3.9975295
Molar Refractivity
54.0261
Polarizability
20.563725
Polar Surface Area
0.0
Rotatable Bonds
1
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
No Data Available
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Molecule Details
References
Bioactivity
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