Molecule

ID:25769

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClO₂S
Molecular Mass
240.70596
Exact Mass
240.00117821
Charge
0
InChI
InChI=1S/C11H9ClO2S/c1-2-6-3-4-7-8(5-6)15-10(9(7)12)11(13)14/h3-5H,2H2,1H3,(H,13,14)
InChIKey
XLTCOYZLFMTWJI-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc2c(c1)sc(c2Cl)C(=O)O
Isomeric Smiles
c1(sc2c(c1Cl)ccc(c2)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2144408
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9376107
LogD (pH = 7.4)
0.75845987
Log P
4.201328
Molar Refractivity
60.8854
Polarizability
24.361893
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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