Molecule

ID:109447

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂O₄
Molecular Mass
278.30372
Exact Mass
278.12665707
Charge
0
InChI
InChI=1S/C14H18N2O4/c1-4-19-13(17)11(14(18)20-5-2)9-15-12-8-6-7-10(3)16-12/h6-9H,4-5H2,1-3H3,(H,15,16)
InChIKey
IAXFBMUDERBERN-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=CNc1cccc(n1)C)C(=O)OCC
Isomeric Smiles
CCOC(=O)C(=CNc1cccc(C)n1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.090581
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2872787
LogD (pH = 7.4)
1.9229101
Log P
1.9443058
Molar Refractivity
75.1174
Polarizability
28.391668
Polar Surface Area
77.52
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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