Molecule

ID:119961

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₅
Molecular Mass
239.22462
Exact Mass
239.07937252
Charge
0
InChI
InChI=1S/C11H13NO5/c1-16-8-4-3-7(5-9(8)17-2)11(15)12-6-10(13)14/h3-5H,6H2,1-2H3,(H,12,15)(H,13,14)
InChIKey
GQAFLXWXUIESMQ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)C(=O)NCC(=O)O
Isomeric Smiles
C(=O)(c1cc(c(cc1)OC)OC)NCC(=O)O
Calculated Properties
JChem
Acid pKa
3.0158978
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.2378836
LogD (pH = 7.4)
-3.262474
Log P
0.21020295
Molar Refractivity
59.0441
Polarizability
22.514935
Polar Surface Area
84.86
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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