Molecule

ID:125232

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₂O₄
Molecular Mass
240.25574
Exact Mass
240.111007
Charge
0
InChI
InChI=1S/C11H16N2O4/c1-7(12)4-8-5-11(17-3)9(13(14)15)6-10(8)16-2/h5-7H,4,12H2,1-3H3
InChIKey
JQJRESSXOVAECC-UHFFFAOYSA-N
Canonic Smiles
COc1cc([N+](=O)[O-])c(cc1CC(N)C)OC
Isomeric Smiles
[O-][N+](=O)c1cc(OC)c(cc1OC)CC(N)C
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.5830662
LogD (pH = 7.4)
-0.90949404
Log P
1.4288921
Molar Refractivity
63.9563
Polarizability
24.241028
Polar Surface Area
90.3
Rotatable Bonds
5
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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