Molecule

ID:82890

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₄
Molecular Mass
248.23468
Exact Mass
248.07970687
Charge
0
InChI
InChI=1S/C12H12N2O4/c1-3-18-12(15)11-8(2)13(16)9-6-4-5-7-10(9)14(11)17/h4-7H,3H2,1-2H3
InChIKey
GMGXWZSYCXQDEF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C)[n+]([O-])c2c([n+]1[O-])cccc2
Isomeric Smiles
[n+]1(c(c([n+](c2ccccc12)[O-])C)C(=O)OCC)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.61606133
LogD (pH = 7.4)
0.61606133
Log P
0.61606133
Molar Refractivity
67.0035
Polarizability
25.060364
Polar Surface Area
77.22
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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