Molecule

ID:40232

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₄O₄
Molecular Mass
248.19492
Exact Mass
248.05455476
Charge
0
InChI
InChI=1S/C10H8N4O4/c1-6-11-9(10(15)16)12-13(6)7-2-4-8(5-3-7)14(17)18/h2-5H,1H3,(H,15,16)
InChIKey
AGPQLGNAAHYBPG-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)n1nc(nc1C)C(=O)O
Isomeric Smiles
c1(nn(c(n1)C)c1ccc(cc1)[N+](=O)[O-])C(=O)O
Calculated Properties
JChem
Acid pKa
2.776251
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.9169043
LogD (pH = 7.4)
-1.7939847
Log P
1.7591164
Molar Refractivity
62.2763
Polarizability
22.631788
Polar Surface Area
113.83
Rotatable Bonds
3
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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