Molecule

ID:110995

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂OS
Molecular Mass
180.26668
Exact Mass
180.060886
Charge
0
InChI
InChI=1S/C10H12OS/c1-9(11)7-8-12-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKey
AMQQWFLSHDKPPI-UHFFFAOYSA-N
Canonic Smiles
CC(=O)CCSc1ccccc1
Isomeric Smiles
CC(=O)CCSc1ccccc1
Calculated Properties
JChem
Acid pKa
19.189688
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.5423067
LogD (pH = 7.4)
2.5423067
Log P
2.5423067
Molar Refractivity
53.2012
Polarizability
20.819767
Polar Surface Area
17.07
Rotatable Bonds
4
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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