Molecule

ID:86329

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₄O
Molecular Mass
212.20742
Exact Mass
212.0698109
Charge
0
InChI
InChI=1S/C11H8N4O/c12-6-9-11(13)15(16)7-10(14-9)8-4-2-1-3-5-8/h1-5,7H,13H2
InChIKey
DPKFAPPNCLIDTK-UHFFFAOYSA-N
Canonic Smiles
N#Cc1nc(c[n+](c1N)[O-])c1ccccc1
Isomeric Smiles
[n+]1(c(c(nc(c1)c1ccccc1)C#N)N)[O-]
Calculated Properties
JChem
Acid pKa
14.707559
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9807182
LogD (pH = 7.4)
0.98071826
Log P
0.98071826
Molar Refractivity
59.4697
Polarizability
22.927572
Polar Surface Area
88.16
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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