Molecule

ID:54641

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂O₃
Molecular Mass
286.32572
Exact Mass
286.13174245
Charge
0
InChI
InChI=1S/C16H18N2O3/c1-2-21-16(20)13-5-7-18(8-6-13)15-4-3-12(11-19)9-14(15)10-17/h3-4,9,11,13H,2,5-8H2,1H3
InChIKey
XFOYAZJEZCKFIR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1CCN(CC1)c1ccc(cc1C#N)C=O
Isomeric Smiles
c1(c(N2CCC(C(=O)OCC)CC2)ccc(c1)C=O)C#N
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.225685
LogD (pH = 7.4)
2.2257006
Log P
2.2257009
Molar Refractivity
80.6918
Polarizability
29.975569
Polar Surface Area
70.4
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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