Molecule

ID:40757

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₄
Molecular Mass
249.2625
Exact Mass
249.10010797
Charge
0
InChI
InChI=1S/C13H15NO4/c1-3-17-13(16)12(10(2)15)14-18-9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3/b14-12+
InChIKey
CEADWDFQIWMXQB-WYMLVPIESA-N
Canonic Smiles
CCOC(=O)/C(=N/OCc1ccccc1)/C(=O)C
Isomeric Smiles
C(=N\OCc1ccccc1)(/C(=O)OCC)\C(=O)C
Calculated Properties
JChem
Acid pKa
17.224222
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.2030425
LogD (pH = 7.4)
3.2030425
Log P
3.2030425
Molar Refractivity
65.77
Polarizability
25.499102
Polar Surface Area
64.96
Rotatable Bonds
7
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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