Molecule

ID:41720

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₄
Molecular Mass
252.26644
Exact Mass
252.111007
Charge
0
InChI
InChI=1S/C12H16N2O4/c15-14(16)11-1-3-12(4-2-11)18-10-7-13-5-8-17-9-6-13/h1-4H,5-10H2
InChIKey
BERKHGFFGHNCSO-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)OCCN1CCOCC1
Isomeric Smiles
C1OCCN(C1)CCOc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
0.66419685
LogD (pH = 7.4)
1.520011
Log P
1.5557028
Molar Refractivity
65.9353
Polarizability
25.444267
Polar Surface Area
64.84
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
No Data Available
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Molecule Details
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References
Bioactivity
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