Molecule

ID:136116

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆N₂O₆
Molecular Mass
352.2599787
Exact Mass
352.12767495
Charge
0
InChI
InChI=1S/C17H16N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8H,1-4H3/i3+1,4+1,5+1,6+1,7+1,8+1,11+1,12+1
InChIKey
UMQHJQGNGLQJPF-IIFZKARRSA-N
Canonic Smiles
[13CH3]OC(=O)c1c(C)nc(c(c1[13c]1[13cH][13cH][13cH][13cH][13c]1[N+](=O)[O-])C(=O)O[13CH3])C
Isomeric Smiles
Cc1c(c(c(c(n1)C)C(=O)O[13CH3])[13c]1[13cH][13cH][13cH][13cH][13c]1[N+](=O)[O-])C(=O)O[13CH3]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.606124
LogD (pH = 7.4)
2.6123967
Log P
2.6124773
Molar Refractivity
89.5956
Polarizability
34.669144
Polar Surface Area
111.31
Rotatable Bonds
5
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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