Molecule

ID:104501

General Information
Structure
MolImage
Molecular Formula
C₈H₈O₂S
Molecular Mass
168.21292
Exact Mass
168.0245005
Charge
0
InChI
InChI=1S/C8H8O2S/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
InChIKey
MOTOSAGBNXXRRE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1ccccc1
Isomeric Smiles
OC(=O)CSc1ccccc1
Calculated Properties
JChem
Acid pKa
4.113577
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.36732042
LogD (pH = 7.4)
-1.3222429
Log P
1.7681124
Molar Refractivity
45.0491
Polarizability
17.569117
Polar Surface Area
37.3
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
No Data Available
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Molecule Details
References
Bioactivity
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