Molecule

ID:37086

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₄
Molecular Mass
275.26002
Exact Mass
275.09060591
Charge
0
InChI
InChI=1S/C13H13N3O4/c1-3-20-13(17)12-8-14-15(9(12)2)10-4-6-11(7-5-10)16(18)19/h4-8H,3H2,1-2H3
InChIKey
CTDHLRBNUZEMRC-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnn(c1C)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1c(ccc(c1)n1ncc(c1C)C(=O)OCC)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.5588818
LogD (pH = 7.4)
2.5588946
Log P
2.5588946
Molar Refractivity
73.668
Polarizability
27.344418
Polar Surface Area
89.94
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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