Molecule

ID:131929

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₆
Molecular Mass
296.27594
Exact Mass
296.10083624
Charge
0
InChI
InChI=1S/C13H16N2O6/c1-13(2,3)21-12(17)14-8-11(16)20-10-6-4-9(5-7-10)15(18)19/h4-7H,8H2,1-3H3,(H,14,17)
InChIKey
YQLQFFHXBLDWLW-UHFFFAOYSA-N
Canonic Smiles
O=C(Oc1ccc(cc1)[N+](=O)[O-])CNC(=O)OC(C)(C)C
Isomeric Smiles
CC(C)(C)OC(=O)NCC(=O)Oc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.600485
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.0884585
LogD (pH = 7.4)
2.0884562
Log P
2.0884585
Molar Refractivity
71.7436
Polarizability
27.874706
Polar Surface Area
107.77
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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