Molecule

ID:20911

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₄
Molecular Mass
252.26644
Exact Mass
252.111007
Charge
0
InChI
InChI=1S/C12H16N2O4/c1-17-11-5-4-9(14(15)16)7-12(11)18-10-3-2-6-13-8-10/h4-5,7,10,13H,2-3,6,8H2,1H3
InChIKey
QEBKZQAKWIAEHV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1OC1CCCNC1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(OC2CNCCC2)c(cc1)OC)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.4560053
LogD (pH = 7.4)
-0.2772793
Log P
1.6990486
Molar Refractivity
66.2447
Polarizability
25.430296
Polar Surface Area
76.31
Rotatable Bonds
4
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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