Molecule

ID:54211

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₅
Molecular Mass
253.2512
Exact Mass
253.09502259
Charge
0
InChI
InChI=1S/C12H15NO5/c1-17-11(15)10(7-14)13-12(16)18-8-9-5-3-2-4-6-9/h2-6,10,14H,7-8H2,1H3,(H,13,16)
InChIKey
CINAUOAOVQPWIB-UHFFFAOYSA-N
Canonic Smiles
OCC(C(=O)OC)NC(=O)OCc1ccccc1
Isomeric Smiles
c1cccc(c1)COC(=O)NC(C(=O)OC)CO
Calculated Properties
JChem
Acid pKa
13.012634
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.6828836
LogD (pH = 7.4)
0.68288267
Log P
0.6828836
Molar Refractivity
62.4901
Polarizability
24.739225
Polar Surface Area
84.86
Rotatable Bonds
7
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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