Molecule

ID:37633

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃ClO₂S
Molecular Mass
292.78052
Exact Mass
292.03247834
Charge
0
InChI
InChI=1S/C15H13ClO2S/c16-13-7-3-1-5-11(13)9-10-19-14-8-4-2-6-12(14)15(17)18/h1-8H,9-10H2,(H,17,18)
InChIKey
MKYIOSFMRGRTLC-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1CCSc1ccccc1C(=O)O
Isomeric Smiles
c1(C(=O)O)c(SCCc2c(Cl)cccc2)cccc1
Calculated Properties
JChem
Acid pKa
3.414353
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.698604
LogD (pH = 7.4)
1.373204
Log P
4.772447
Molar Refractivity
80.2947
Polarizability
30.76364
Polar Surface Area
37.3
Rotatable Bonds
5
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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