Molecule

ID:37085

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₄O₆
Molecular Mass
320.25758
Exact Mass
320.07568412
Charge
0
InChI
InChI=1S/C13H12N4O6/c1-3-23-13(18)10-7-14-15(8(10)2)11-5-4-9(16(19)20)6-12(11)17(21)22/h4-7H,3H2,1-2H3
InChIKey
PNUVLRMIULXKSX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnn(c1C)c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
n1cc(c(n1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C)C(=O)OCC
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
2.4988666
LogD (pH = 7.4)
2.4988787
Log P
2.498879
Molar Refractivity
80.9927
Polarizability
29.355412
Polar Surface Area
135.76
Rotatable Bonds
6
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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