Molecule

ID:115156

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈ClN₃OS
Molecular Mass
277.72942
Exact Mass
277.00766057
Charge
0
InChI
InChI=1S/C12H8ClN3OS/c1-6-14-10-11(18-6)9(15-16-12(10)17)7-2-4-8(13)5-3-7/h2-5H,1H3,(H,16,17)
InChIKey
RCEGWYLEIRKZGY-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1n[nH]c(=O)c2c1sc(n2)C
Isomeric Smiles
c12c(c(n[nH]c2=O)c2ccc(cc2)Cl)sc(n1)C
Calculated Properties
JChem
Acid pKa
10.380519
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6409266
LogD (pH = 7.4)
2.6405294
Log P
2.6409316
Molar Refractivity
70.035
Polarizability
26.084448
Polar Surface Area
54.35
Rotatable Bonds
1
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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