Molecule

ID:48609

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClN₅
Molecular Mass
261.71018
Exact Mass
261.07812309
Charge
0
InChI
InChI=1S/C12H12ClN5/c13-10-15-11(14)17-12(16-10)18-6-5-8-3-1-2-4-9(8)7-18/h1-4H,5-7H2,(H2,14,15,16,17)
InChIKey
WNWAWPLQHRIXSF-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(Cl)nc(n1)N1CCc2c(C1)cccc2
Isomeric Smiles
c1(nc(nc(n1)Cl)N)N1Cc2c(CC1)cccc2
Calculated Properties
JChem
Acid pKa
15.514574
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.163282
LogD (pH = 7.4)
3.165308
Log P
3.165334
Molar Refractivity
74.9634
Polarizability
26.26427
Polar Surface Area
67.93
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
Molecule Details
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References
Bioactivity
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