Molecule

ID:30168

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClN₂O₂S
Molecular Mass
268.71936
Exact Mass
268.00732622
Charge
0
InChI
InChI=1S/C11H9ClN2O2S/c12-7-1-3-8(4-2-7)13-11-14-9(6-17-11)5-10(15)16/h1-4,6H,5H2,(H,13,14)(H,15,16)
InChIKey
OODSFCIJUYPFDC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)Nc1ccc(cc1)Cl
Isomeric Smiles
c1(nc(CC(=O)O)cs1)Nc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
4.1849456
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.8993053
LogD (pH = 7.4)
0.24348712
Log P
3.0394075
Molar Refractivity
64.9663
Polarizability
24.985016
Polar Surface Area
62.22
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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