Molecule

ID:12443

General Information
Structure
MolImage
Molecular Formula
C₇H₈O₂S
Molecular Mass
156.20222
Exact Mass
156.0245005
Charge
0
InChI
InChI=1S/C7H8O2S/c1-5-6(2-3-10-5)4-7(8)9/h2-3H,4H2,1H3,(H,8,9)
InChIKey
WLWMZUZOBOPULL-UHFFFAOYSA-N
Canonic Smiles
Cc1sccc1CC(=O)O
Isomeric Smiles
c1c(c(sc1)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.912766
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3506428
LogD (pH = 7.4)
-0.41363052
Log P
2.0372968
Molar Refractivity
39.5277
Polarizability
14.985874
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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