Molecule

ID:42013

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₄O₃
Molecular Mass
244.20622
Exact Mass
244.05964014
Charge
0
InChI
InChI=1S/C11H8N4O3/c12-5-8(6-13)11(14)7-18-10-3-1-9(2-4-10)15(16)17/h1-4H,7,14H2
InChIKey
VGLUZPSJOBDISY-UHFFFAOYSA-N
Canonic Smiles
N#CC(=C(COc1ccc(cc1)[N+](=O)[O-])N)C#N
Isomeric Smiles
C(=C(COc1ccc(cc1)[N+](=O)[O-])N)(C#N)C#N
Calculated Properties
JChem
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.6413932
LogD (pH = 7.4)
0.6413933
Log P
0.6413933
Molar Refractivity
63.9069
Polarizability
22.754461
Polar Surface Area
128.65
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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