Molecule

ID:122187

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₂S
Molecular Mass
232.29818
Exact Mass
232.05580062
Charge
0
InChI
InChI=1S/C13H12O2S/c1-8-3-5-10(6-4-8)12-9(2)7-11(16-12)13(14)15/h3-7H,1-2H3,(H,14,15)
InChIKey
HULPUUKNFULTMO-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1sc(cc1C)C(=O)O
Isomeric Smiles
s1c(c(cc1C(=O)O)C)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
3.3486612
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0779035
LogD (pH = 7.4)
0.7991542
Log P
4.214484
Molar Refractivity
65.2068
Polarizability
25.797081
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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