Molecule

ID:18650

General Information
Structure
MolImage
Molecular Formula
C₇H₈O₂S
Molecular Mass
156.20222
Exact Mass
156.0245005
Charge
0
InChI
InChI=1S/C7H8O2S/c1-4-3-6(7(8)9)5(2)10-4/h3H,1-2H3,(H,8,9)
InChIKey
XBLLEMNSMZZDRB-UHFFFAOYSA-N
Canonic Smiles
Cc1sc(c(c1)C(=O)O)C
Isomeric Smiles
c1(c(sc(c1)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3761864
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5926643
LogD (pH = 7.4)
-0.70582026
Log P
2.7029922
Molar Refractivity
40.5326
Polarizability
14.904672
Polar Surface Area
37.3
Rotatable Bonds
1
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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