Molecule

ID:17849

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₄
Molecular Mass
223.22522
Exact Mass
223.0844579
Charge
0
InChI
InChI=1S/C11H13NO4/c1-7-5-9(16-6-11(14)15)3-4-10(7)12-8(2)13/h3-5H,6H2,1-2H3,(H,12,13)(H,14,15)
InChIKey
JTQVJANJULCLHQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(c(c1)C)NC(=O)C
Isomeric Smiles
c1(c(cc(cc1)OCC(=O)O)C)NC(=O)C
Calculated Properties
JChem
Acid pKa
3.4140284
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.0294636
LogD (pH = 7.4)
-2.3546374
Log P
1.0446897
Molar Refractivity
58.51
Polarizability
21.905092
Polar Surface Area
75.63
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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