Molecule
ID:120466
General Information
Molecular Formula
C₁₂H₁₆N₂O₆
Molecular Mass
284.26524
Exact Mass
284.10083624
Charge
0
InChI
InChI=1S/C12H16N2O6/c1-3-5-19-11-7-9(13(15)16)10(14(17)18)8-12(11)20-6-4-2/h7-8H,3-6H2,1-2H3
InChIKey
UJDGWRRYNYHJJD-UHFFFAOYSA-N
Canonic Smiles
CCCOc1cc([N+](=O)[O-])c(cc1OCCC)[N+](=O)[O-]
Isomeric Smiles
c1(c([N+](=O)[O-])cc(c(c1)OCCC)OCCC)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
3.2965324
LogD (pH = 7.4)
3.2965324
Log P
3.2965324
Molar Refractivity
72.179
Polarizability
26.612373
Polar Surface Area
110.1
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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