Molecule

ID:79274

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈ClN₃S
Molecular Mass
261.73002
Exact Mass
261.01274595
Charge
0
InChI
InChI=1S/C12H8ClN3S/c1-17-12-9(7-14)10(13)15-11(16-12)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey
FOQOFHGQPGHIJX-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(Cl)nc(nc1SC)c1ccccc1
Isomeric Smiles
n1c(nc(c(c1SC)C#N)Cl)c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.3932242
LogD (pH = 7.4)
4.3932242
Log P
4.3932242
Molar Refractivity
82.7935
Polarizability
27.507679
Polar Surface Area
49.57
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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