Molecule

ID:16522

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁ClN₂OS
Molecular Mass
278.75724
Exact Mass
278.02806166
Charge
0
InChI
InChI=1S/C13H11ClN2OS/c1-9-7-12(14)16-13(15-9)18-8-11(17)10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKey
FDZQMNLDPNGZRJ-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(SCC(=O)c2ccccc2)nc(c1)Cl
Isomeric Smiles
c1(C(=O)CSc2nc(cc(n2)Cl)C)ccccc1
Calculated Properties
JChem
Acid pKa
14.4884405
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.232931
LogD (pH = 7.4)
3.2332153
Log P
3.2332191
Molar Refractivity
75.9341
Polarizability
28.652294
Polar Surface Area
42.85
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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