Molecule

ID:110798

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃O₃
Molecular Mass
219.19676
Exact Mass
219.06439116
Charge
0
InChI
InChI=1S/C10H9N3O3/c1-7-6-10(14)12(11-7)8-2-4-9(5-3-8)13(15)16/h2-6,11H,1H3
InChIKey
RPUNZAYBJWRPCQ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(=O)n([nH]1)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
Cc1cc(=O)n([nH]1)c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
8.2481365
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2161332
LogD (pH = 7.4)
1.162907
Log P
1.216862
Molar Refractivity
69.4597
Polarizability
20.979994
Polar Surface Area
78.16
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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