Molecule

ID:73688

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₄O₄
Molecular Mass
278.26396
Exact Mass
278.10150495
Charge
0
InChI
InChI=1S/C12H14N4O4/c13-10-8(16(19)20)4-5-9-11(10)15(18)12(14(9)17)6-2-1-3-7-12/h4-5H,1-3,6-7,13H2
InChIKey
SIZVAZQGTJMWID-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2=[N+](C3([N+](=c2c1N)[O-])CCCCC3)[O-]
Isomeric Smiles
[N+]1(=c2c(=[N+](C31CCCCC3)[O-])ccc(c2N)[N+](=O)[O-])[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.0195276
LogD (pH = 7.4)
1.0195358
Log P
1.0195359
Molar Refractivity
76.2853
Polarizability
25.788012
Polar Surface Area
129.34
Rotatable Bonds
1
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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