Molecule

ID:122038

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₄
Molecular Mass
236.27188
Exact Mass
236.1061964
Charge
0
InChI
InChI=1S/C14H12N4/c15-16-14-12-9-5-4-8-11(12)13(17-18-14)10-6-2-1-3-7-10/h1-9H,15H2,(H,16,18)
InChIKey
OZXCKWJNGZVAAJ-UHFFFAOYSA-N
Canonic Smiles
NNc1nnc(c2c1cccc2)c1ccccc1
Isomeric Smiles
n1nc(c2c(c1c1ccccc1)cccc2)NN
Calculated Properties
JChem
Acid pKa
18.29098
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.1479685
LogD (pH = 7.4)
2.7665505
Log P
2.784456
Molar Refractivity
74.999
Polarizability
29.708458
Polar Surface Area
63.83
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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