Molecule

ID:55451

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈ClNO₂S
Molecular Mass
253.70472
Exact Mass
252.99642718
Charge
0
InChI
InChI=1S/C11H8ClNO2S/c12-9-4-2-1-3-8(9)11-13-7(6-16-11)5-10(14)15/h1-4,6H,5H2,(H,14,15)
InChIKey
YHTKTBSWVKJNQG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)c1ccccc1Cl
Isomeric Smiles
c1cccc(c1c1scc(n1)CC(=O)O)Cl
Calculated Properties
JChem
Acid pKa
4.271068
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0270104
LogD (pH = 7.4)
0.29644576
Log P
3.2844522
Molar Refractivity
72.1084
Polarizability
24.501377
Polar Surface Area
50.19
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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