Molecule

ID:76802

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₄
Molecular Mass
236.22398
Exact Mass
236.07970687
Charge
0
InChI
InChI=1S/C11H12N2O4/c1-3-16-10-5-8(7-12)9(13(14)15)6-11(10)17-4-2/h5-6H,3-4H2,1-2H3
InChIKey
XJCCPKMYZZWRLS-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc([N+](=O)[O-])c(cc1OCC)C#N
Isomeric Smiles
[N+](=O)(c1c(cc(c(c1)OCC)OCC)C#N)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.1675997
LogD (pH = 7.4)
2.1675997
Log P
2.1675997
Molar Refractivity
61.5279
Polarizability
22.816315
Polar Surface Area
88.07
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
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Molecule Details
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References
Bioactivity
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