Molecule

ID:22498

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₂
Molecular Mass
230.26246
Exact Mass
230.1055277
Charge
0
InChI
InChI=1S/C13H14N2O2/c1-3-17-13(16)12-9-10(2)15(14-12)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
InChIKey
YBPIMHCENGHGMJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nn(c(c1)C)c1ccccc1
Isomeric Smiles
n1(nc(cc1C)C(=O)OCC)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8047605
LogD (pH = 7.4)
2.804761
Log P
2.804761
Molar Refractivity
65.9713
Polarizability
25.440718
Polar Surface Area
44.12
Rotatable Bonds
4
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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