Molecule

ID:17542

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₄
Molecular Mass
249.2625
Exact Mass
249.10010797
Charge
0
InChI
InChI=1S/C13H15NO4/c15-9-11-1-3-12(4-2-11)18-10-13(16)14-5-7-17-8-6-14/h1-4,9H,5-8,10H2
InChIKey
KHQZOOBUOHUYHO-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)OCC(=O)N1CCOCC1
Isomeric Smiles
N1(C(=O)COc2ccc(cc2)C=O)CCOCC1
Calculated Properties
JChem
Acid pKa
16.544203
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.42796928
LogD (pH = 7.4)
0.42796928
Log P
0.42796928
Molar Refractivity
65.8799
Polarizability
25.159468
Polar Surface Area
55.84
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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