Molecule

ID:39644

General Information
Structure
Molecular Formula
C₁₂H₉ClO₂S₂
Molecular Mass
284.78166
Exact Mass
283.97324921
Charge
0
InChI
InChI=1S/C12H9ClO2S2/c13-9-3-1-8(2-4-9)7-17-10-5-6-16-11(10)12(14)15/h1-6H,7H2,(H,14,15)
InChIKey
XPAOYGCCEDPYFE-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)CSc1ccsc1C(=O)O
Isomeric Smiles
c1(c(ccs1)SCc1ccc(Cl)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2717435
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1870313
LogD (pH = 7.4)
0.96473336
Log P
4.396667
Molar Refractivity
72.4296
Polarizability
27.720152
Polar Surface Area
37.3
Rotatable Bonds
4
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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