Molecule

ID:75938

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₄O₂
Molecular Mass
216.19612
Exact Mass
216.06472552
Charge
0
InChI
InChI=1S/C10H8N4O2/c11-10-12-6-5-8(13-10)7-3-1-2-4-9(7)14(15)16/h1-6H,(H2,11,12,13)
InChIKey
QDSQFKJSHHJGEG-UHFFFAOYSA-N
Canonic Smiles
Nc1nccc(n1)c1ccccc1[N+](=O)[O-]
Isomeric Smiles
n1ccc(nc1N)c1c(cccc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
16.445263
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.8699625
LogD (pH = 7.4)
1.8726214
Log P
1.8726554
Molar Refractivity
59.4576
Polarizability
22.495493
Polar Surface Area
97.62
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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