Molecule

ID:53426

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₄
Molecular Mass
223.22522
Exact Mass
223.0844579
Charge
0
InChI
InChI=1S/C11H13NO4/c1-12(2)10(13)7-16-9-5-3-4-8(6-9)11(14)15/h3-6H,7H2,1-2H3,(H,14,15)
InChIKey
AKJPSGWLPLHZAS-UHFFFAOYSA-N
Canonic Smiles
O=C(N(C)C)COc1cccc(c1)C(=O)O
Isomeric Smiles
C(=O)(N(C)C)COc1cc(C(=O)O)ccc1
Calculated Properties
JChem
Acid pKa
3.8362143
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0756767
LogD (pH = 7.4)
-2.653826
Log P
0.5915503
Molar Refractivity
57.4776
Polarizability
21.962624
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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