Molecule

ID:58331

General Information
Structure
Molecular Formula
C₁₀H₈N₄O₄
Molecular Mass
248.19492
Exact Mass
248.05455476
Charge
0
InChI
InChI=1S/C10H8N4O4/c11-9(15)7-8(13-18-10(7)12)5-2-1-3-6(4-5)14(16)17/h1-4H,12H2,(H2,11,15)
InChIKey
OVQUNVGVBAIOGQ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc(c1)c1noc(c1C(=O)N)N
Isomeric Smiles
o1c(c(c(n1)c1cc(ccc1)[N+](=O)[O-])C(=O)N)N
Calculated Properties
JChem
Acid pKa
13.20763
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.0718445
LogD (pH = 7.4)
1.0718566
Log P
1.0718565
Molar Refractivity
62.621
Polarizability
23.200682
Polar Surface Area
140.96
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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