Molecule

ID:71591

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₄
Molecular Mass
212.25048
Exact Mass
212.1061964
Charge
0
InChI
InChI=1S/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2/b16-15+
InChIKey
IWRVPXDHSLTIOC-FOCLMDBBSA-N
Canonic Smiles
Nc1ccc(c(c1)N)/N=N/c1ccccc1
Isomeric Smiles
N(=N\c1ccccc1)/c1c(cc(N)cc1)N
Calculated Properties
JChem
Acid pKa
18.0599
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.716237
LogD (pH = 7.4)
2.7212236
Log P
2.7212875
Molar Refractivity
69.7778
Polarizability
23.847143
Polar Surface Area
76.76
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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