Molecule

ID:112166

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₂N₄O₄
Molecular Mass
322.35958
Exact Mass
322.1641052
Charge
0
InChI
InChI=1S/C15H22N4O4/c1-2-3-4-5-6-7-8-11-16-17-14-10-9-13(18(20)21)12-15(14)19(22)23/h9-12,17H,2-8H2,1H3
InChIKey
STBNOHBRCCXRIK-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCC/C=N/Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
CCCCCCCC/C=N/Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
13.065478
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
5.582062
LogD (pH = 7.4)
5.614142
Log P
5.630819
Molar Refractivity
90.3383
Polarizability
32.538235
Polar Surface Area
116.03
Rotatable Bonds
11
Lipinski's Rule of Five
false
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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