Molecule

ID:18547

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀O₂S
Molecular Mass
218.2716
Exact Mass
218.04015056
Charge
0
InChI
InChI=1S/C12H10O2S/c1-8-11(9-5-3-2-4-6-9)10(7-15-8)12(13)14/h2-7H,1H3,(H,13,14)
InChIKey
GIGSDQGBKJYLFV-UHFFFAOYSA-N
Canonic Smiles
Cc1scc(c1c1ccccc1)C(=O)O
Isomeric Smiles
c1(c(c(sc1)C)c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.504544
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7170513
LogD (pH = 7.4)
0.33033347
Log P
3.704357
Molar Refractivity
60.6125
Polarizability
24.02589
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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