Molecule

ID:16428

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₄
Molecular Mass
224.26118
Exact Mass
224.1061964
Charge
0
InChI
InChI=1S/C13H12N4/c14-9-5-7-10(8-6-9)15-13-16-11-3-1-2-4-12(11)17-13/h1-8H,14H2,(H2,15,16,17)
InChIKey
QTKVVJXYEASQLY-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)Nc1nc2c([nH]1)cccc2
Isomeric Smiles
c12c(nc([nH]1)Nc1ccc(cc1)N)cccc2
Calculated Properties
JChem
Acid pKa
11.853437
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.611824
LogD (pH = 7.4)
2.514271
Log P
2.5547538
Molar Refractivity
67.6284
Polarizability
26.551666
Polar Surface Area
66.73
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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