Molecule

ID:122214

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁ClO₂S
Molecular Mass
266.74324
Exact Mass
266.01682827
Charge
0
InChI
InChI=1S/C13H11ClO2S/c1-2-8-7-11(13(15)16)17-12(8)9-3-5-10(14)6-4-9/h3-7H,2H2,1H3,(H,15,16)
InChIKey
LMPWZOKTUAGCHE-UHFFFAOYSA-N
Canonic Smiles
CCc1cc(sc1c1ccc(cc1)Cl)C(=O)O
Isomeric Smiles
s1c(c(cc1C(=O)O)CC)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.3475726
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6120582
LogD (pH = 7.4)
1.3340949
Log P
4.749676
Molar Refractivity
69.5714
Polarizability
27.740948
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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