Molecule

ID:45752

General Information
Structure
Molecular Formula
C₁₁H₁₃NO₄
Molecular Mass
223.22522
Exact Mass
223.0844579
Charge
0
InChI
InChI=1S/C11H13NO4/c1-12(7-10(13)14)11(15)8-3-5-9(16-2)6-4-8/h3-6H,7H2,1-2H3,(H,13,14)
InChIKey
GPUGAKRLKAOVTG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)N(CC(=O)O)C
Isomeric Smiles
C(=O)(N(CC(=O)O)C)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
3.248266
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.6403104
LogD (pH = 7.4)
-2.8450105
Log P
0.5915503
Molar Refractivity
57.4776
Polarizability
21.782293
Polar Surface Area
66.84
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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