Molecule

ID:41513

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₂O₄
Molecular Mass
244.20292
Exact Mass
244.04840675
Charge
0
InChI
InChI=1S/C12H8N2O4/c15-12(16)9-3-1-8(2-4-9)11-6-5-10(7-13-11)14(17)18/h1-7H,(H,15,16)
InChIKey
XYMUGROHPQPRST-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)c1ccc(cn1)[N+](=O)[O-]
Isomeric Smiles
c1(cnc(cc1)c1ccc(cc1)C(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.917673
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.7975359
LogD (pH = 7.4)
-0.8181628
Log P
2.3862162
Molar Refractivity
62.242
Polarizability
24.58254
Polar Surface Area
93.33
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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