Molecule

ID:16429

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₄
Molecular Mass
224.26118
Exact Mass
224.1061964
Charge
0
InChI
InChI=1S/C13H12N4/c14-9-5-1-2-6-10(9)15-13-16-11-7-3-4-8-12(11)17-13/h1-8H,14H2,(H2,15,16,17)
InChIKey
ZZDGNBWCSPZNRU-UHFFFAOYSA-N
Canonic Smiles
Nc1ccccc1Nc1nc2c([nH]1)cccc2
Isomeric Smiles
c12c(nc([nH]1)Nc1c(cccc1)N)cccc2
Calculated Properties
JChem
Acid pKa
11.82655
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.7390549
LogD (pH = 7.4)
2.5181425
Log P
2.5547538
Molar Refractivity
67.6284
Polarizability
26.55337
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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