Molecule

ID:31009

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀O₂S
Molecular Mass
218.2716
Exact Mass
218.04015056
Charge
0
InChI
InChI=1S/C12H10O2S/c13-12(14)11-6-2-1-4-9(11)8-10-5-3-7-15-10/h1-7H,8H2,(H,13,14)
InChIKey
HPADQOOYORSPFA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1Cc1cccs1
Isomeric Smiles
C(=O)(c1c(Cc2sccc2)cccc1)O
Calculated Properties
JChem
Acid pKa
3.7981417
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9315137
LogD (pH = 7.4)
0.37226912
Log P
3.635504
Molar Refractivity
60.0953
Polarizability
22.662247
Polar Surface Area
37.3
Rotatable Bonds
3
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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