Molecule

ID:101252

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₄
Molecular Mass
252.26644
Exact Mass
252.111007
Charge
0
InChI
InChI=1S/C12H16N2O4/c15-14(16)11-2-1-3-12(10-11)18-9-6-13-4-7-17-8-5-13/h1-3,10H,4-9H2
InChIKey
TZARIMLSZORYDL-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc(c1)OCCN1CCOCC1
Isomeric Smiles
[N+](=O)(c1cc(OCCN2CCOCC2)ccc1)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
0.64725065
LogD (pH = 7.4)
1.5184461
Log P
1.5557028
Molar Refractivity
66.9395
Polarizability
25.44497
Polar Surface Area
67.52
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
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References
Bioactivity
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