Molecule

ID:76801

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₄O₂
Molecular Mass
240.21752
Exact Mass
240.06472552
Charge
0
InChI
InChI=1S/C12H8N4O2/c17-16(18)9-1-2-10-11(7-9)15-12(14-10)8-3-5-13-6-4-8/h1-7H,(H,14,15)
InChIKey
MPOIUZUPKNLRIJ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)nc([nH]2)c1ccncc1
Isomeric Smiles
n1c(c2ccncc2)[nH]c2c1cc(cc2)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
10.452212
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9818156
LogD (pH = 7.4)
2.005926
Log P
2.006586
Molar Refractivity
75.2379
Polarizability
25.873186
Polar Surface Area
87.39
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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