Molecule

ID:28100

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₄
Molecular Mass
236.27188
Exact Mass
236.1061964
Charge
0
InChI
InChI=1S/C14H12N4/c15-14-12(10-4-2-1-3-5-10)13(17-18-14)11-6-8-16-9-7-11/h1-9H,(H3,15,17,18)
InChIKey
FIYOMWDWUASSIF-UHFFFAOYSA-N
Canonic Smiles
Nc1[nH]nc(c1c1ccccc1)c1ccncc1
Isomeric Smiles
c1(c(n[nH]c1N)c1ccncc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
14.453816
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9914259
LogD (pH = 7.4)
2.0003092
Log P
2.0004234
Molar Refractivity
71.4426
Polarizability
29.394497
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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