Molecule
ID:34627
General Information
Molecular Formula
C₈H₈N₄O
Molecular Mass
176.17532
Exact Mass
176.0698109
Charge
0
InChI
InChI=1S/C8H8N4O/c9-8(13)7-3-1-6(2-4-7)5-11-12-10/h1-4H,5H2,(H2,9,13)
InChIKey
OBDVLXMWHDCBJG-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccc(cc1)CN=[N+]=[N-]
Isomeric Smiles
c1c(ccc(c1)C(=O)N)CN=[N+]=[N-]
Calculated Properties
JChem
Acid pKa
4.6723666
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.77940005
LogD (pH = 7.4)
0.7630788
Log P
0.87688076
Molar Refractivity
48.2448
Polarizability
17.290586
Polar Surface Area
72.52
Rotatable Bonds
3
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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