Molecule

ID:83147

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₂O₃
Molecular Mass
284.30984
Exact Mass
284.11609238
Charge
0
InChI
InChI=1S/C16H16N2O3/c1-3-20-16(19)13-10(2)21-15(18)12(9-17)14(13)11-7-5-4-6-8-11/h4-8,14H,3,18H2,1-2H3
InChIKey
XTMWVOYEFHWDDN-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1=C(C)OC(=C(C1c1ccccc1)C#N)N
Isomeric Smiles
O1C(=C(C(c2ccccc2)C(=C1C)C(=O)OCC)C#N)N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9635085
LogD (pH = 7.4)
1.963693
Log P
1.9636954
Molar Refractivity
89.2348
Polarizability
29.972075
Polar Surface Area
85.34
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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