Molecule
ID:80006
General Information
Molecular Formula
C₁₂H₁₂N₄O₂
Molecular Mass
244.24928
Exact Mass
244.09602564
Charge
0
InChI
InChI=1S/C12H12N4O2/c17-14-10-7-4-8-11-12(10)13-15(16(11)18)9-5-2-1-3-6-9/h1-3,5-6,17H,4,7-8H2
InChIKey
ZYNLIBFRCCLRLW-UHFFFAOYSA-N
Canonic Smiles
O/N=C\1/CCCc2c1nn([n+]2[O-])c1ccccc1
Isomeric Smiles
[n+]1(c2c(nn1c1ccccc1)/C(=N\O)/CCC2)[O-]
Calculated Properties
JChem
Acid pKa
6.4595027
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.9044254
LogD (pH = 7.4)
1.9819053
Log P
2.9494
Molar Refractivity
87.2058
Polarizability
24.964695
Polar Surface Area
75.87
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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