Molecule

ID:9786

General Information
Structure
MolImage
Molecular Formula
C₈H₈O₂S
Molecular Mass
168.21292
Exact Mass
168.0245005
Charge
0
InChI
InChI=1S/C8H8O2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey
LWJQGKJCZOGGPJ-UHFFFAOYSA-N
Canonic Smiles
CSc1ccccc1C(=O)O
Isomeric Smiles
c1ccc(c(c1)C(=O)O)SC
Calculated Properties
JChem
Acid pKa
3.423029
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.19350934
LogD (pH = 7.4)
-1.1379329
Log P
2.2590458
Molar Refractivity
46.0731
Polarizability
17.54413
Polar Surface Area
37.3
Rotatable Bonds
2
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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