Molecule

ID:124169

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₄
Molecular Mass
236.27188
Exact Mass
236.1061964
Charge
0
InChI
InChI=1S/C14H12N4/c15-12-9-5-4-8-11(12)14-16-13(17-18-14)10-6-2-1-3-7-10/h1-9H,15H2,(H,16,17,18)
InChIKey
MPAXYIQTWKSSLZ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccccc1c1n[nH]c(n1)c1ccccc1
Isomeric Smiles
n1c(n[nH]c1c1ccccc1)c1c(N)cccc1
Calculated Properties
JChem
Acid pKa
11.153697
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.261425
LogD (pH = 7.4)
3.2634377
Log P
3.2635386
Molar Refractivity
94.1326
Polarizability
27.982454
Polar Surface Area
67.59
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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