Molecule

ID:132221

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₆
Molecular Mass
296.27594
Exact Mass
296.10083624
Charge
0
InChI
InChI=1S/C13H16N2O6/c1-3-21-13(18)10(14-8(2)16)6-9-4-5-12(17)11(7-9)15(19)20/h4-5,7,10,17H,3,6H2,1-2H3,(H,14,16)
InChIKey
VFDMIQARHVLPBK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(Cc1ccc(c(c1)[N+](=O)[O-])O)NC(=O)C
Isomeric Smiles
CCOC(=O)C(Cc1ccc(c(c1)[N+](=O)[O-])O)NC(=O)C
Calculated Properties
JChem
Acid pKa
6.3944287
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.983976
LogD (pH = 7.4)
0.02836818
Log P
1.0355825
Molar Refractivity
73.3834
Polarizability
27.814013
Polar Surface Area
121.45
Rotatable Bonds
7
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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