Molecule

ID:39723

General Information
Structure
Molecular Formula
C₁₁H₈ClNO₂S
Molecular Mass
253.70472
Exact Mass
252.99642718
Charge
0
InChI
InChI=1S/C11H8ClNO2S/c1-6-9(11(14)15)16-10(13-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15)
InChIKey
LZNWUXDMQPUUDR-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1nc(c(s1)C(=O)O)C
Isomeric Smiles
c1(sc(nc1C)c1ccc(cc1)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.077751
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.78618026
LogD (pH = 7.4)
-0.28307718
Log P
3.182246
Molar Refractivity
72.8046
Polarizability
24.407621
Polar Surface Area
50.19
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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