Molecule

ID:59302

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₆
Molecular Mass
283.27718
Exact Mass
283.10558727
Charge
0
InChI
InChI=1S/C13H17NO6/c1-4-19-11-6-9(7-13(15)18-3)10(14(16)17)8-12(11)20-5-2/h6,8H,4-5,7H2,1-3H3
InChIKey
FQRZEYZOKRJWNG-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(CC(=O)OC)c(cc1OCC)[N+](=O)[O-]
Isomeric Smiles
c1c(c(cc(c1[N+](=O)[O-])CC(=O)OC)OCC)OCC
Calculated Properties
JChem
Acid pKa
19.379986
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.0951457
LogD (pH = 7.4)
2.0951457
Log P
2.0951457
Molar Refractivity
71.883
Polarizability
27.304173
Polar Surface Area
90.58
Rotatable Bonds
8
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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