Molecule
ID:54282
General Information
Molecular Formula
C₉H₇N₃O₂
Molecular Mass
189.17078
Exact Mass
189.05382648
Charge
0
InChI
InChI=1S/C9H7N3O2/c13-12(14)9-3-1-2-8(6-9)11-5-4-10-7-11/h1-7H
InChIKey
NUIYHMRBFZOEES-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc(c1)n1cncc1
Isomeric Smiles
c1cncn1c1cccc(c1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.5736669
LogD (pH = 7.4)
1.1765711
Log P
1.2145
Molar Refractivity
61.3311
Polarizability
19.280954
Polar Surface Area
63.64
Rotatable Bonds
2
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
No Data Available
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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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