Molecule

ID:55953

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₄
Molecular Mass
223.22522
Exact Mass
223.0844579
Charge
0
InChI
InChI=1S/C11H13NO4/c1-8(13)12-6-7-16-10-4-2-9(3-5-10)11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
InChIKey
RARYSZHXJOYKDU-UHFFFAOYSA-N
Canonic Smiles
CC(=O)NCCOc1ccc(cc1)C(=O)O
Isomeric Smiles
C(=O)(c1ccc(cc1)OCCNC(=O)C)O
Calculated Properties
JChem
Acid pKa
4.360685
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.6729523
LogD (pH = 7.4)
-2.4229753
Log P
0.49502024
Molar Refractivity
57.171
Polarizability
21.962475
Polar Surface Area
75.63
Rotatable Bonds
5
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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