Molecule

ID:87122

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₆
Molecular Mass
295.28788
Exact Mass
295.10558727
Charge
0
InChI
InChI=1S/C14H17NO6/c1-3-20-13(16)11(14(17)21-4-2)9-10-7-5-6-8-12(10)15(18)19/h5-8,11H,3-4,9H2,1-2H3
InChIKey
XKWHIUXRQYXRSG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(=O)OCC)Cc1ccccc1[N+](=O)[O-]
Isomeric Smiles
O(CC)C(=O)C(Cc1c(cccc1)[N+](=O)[O-])C(=O)OCC
Calculated Properties
JChem
Acid pKa
6.762977
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.7127395
LogD (pH = 7.4)
2.023199
Log P
2.7356298
Molar Refractivity
74.6184
Polarizability
28.55385
Polar Surface Area
98.42
Rotatable Bonds
9
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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