Molecule

ID:88616

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO₄
Molecular Mass
225.2411
Exact Mass
225.10010797
Charge
0
InChI
InChI=1S/C11H15NO4/c1-3-15-10(13)7-9-8(5-6-12-9)11(14)16-4-2/h5-6,12H,3-4,7H2,1-2H3
InChIKey
YVLGULDSGMYQPE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Cc1[nH]ccc1C(=O)OCC
Isomeric Smiles
[nH]1c(c(cc1)C(=O)OCC)CC(=O)OCC
Calculated Properties
JChem
Acid pKa
11.929602
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4738661
LogD (pH = 7.4)
1.473854
Log P
1.4738662
Molar Refractivity
58.2935
Polarizability
22.486506
Polar Surface Area
68.39
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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