Molecule

ID:52849

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₄O₂
Molecular Mass
178.14814
Exact Mass
178.04907545
Charge
0
InChI
InChI=1S/C7H6N4O2/c8-7-9-5-2-1-4(11(12)13)3-6(5)10-7/h1-3H,(H3,8,9,10)
InChIKey
HSEDDANFWUMVCY-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)nc([nH]2)N
Isomeric Smiles
c1c(cc2c(c1)[nH]c(n2)N)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
9.693708
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.23400477
LogD (pH = 7.4)
0.8028284
Log P
1.0548122
Molar Refractivity
45.4627
Polarizability
17.663002
Polar Surface Area
97.84
Rotatable Bonds
1
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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