Molecule

ID:41137

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₄
Molecular Mass
248.23468
Exact Mass
248.07970687
Charge
0
InChI
InChI=1S/C12H12N2O4/c15-11-5-7-13(8-6-11)12(16)9-1-3-10(4-2-9)14(17)18/h1-4H,5-8H2
InChIKey
LQQFSAFLSZJSEH-UHFFFAOYSA-N
Canonic Smiles
O=C1CCN(CC1)C(=O)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
C1CN(CCC1=O)C(=O)c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
18.70117
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.1941857
LogD (pH = 7.4)
1.1941857
Log P
1.1941857
Molar Refractivity
63.7257
Polarizability
23.665766
Polar Surface Area
80.52
Rotatable Bonds
2
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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