Molecule

ID:78769

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₄
Molecular Mass
184.19732
Exact Mass
184.07489628
Charge
0
InChI
InChI=1S/C10H8N4/c11-6-8-7-14(13-10(8)12)9-4-2-1-3-5-9/h1-5,7H,(H2,12,13)
InChIKey
XJGWIJRMZFXAHM-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cn(nc1N)c1ccccc1
Isomeric Smiles
n1c(c(cn1c1ccccc1)C#N)N
Calculated Properties
JChem
Acid pKa
17.966673
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6803612
LogD (pH = 7.4)
1.6806879
Log P
1.6806921
Molar Refractivity
55.1552
Polarizability
20.371788
Polar Surface Area
67.63
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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