Molecule
ID:26233
General Information
Molecular Formula
C₁₂H₁₅NO₄
Molecular Mass
237.2518
Exact Mass
237.10010797
Charge
0
InChI
InChI=1S/C12H15NO4/c1-3-16-11(14)8-5-6-9(10(13)7-8)12(15)17-4-2/h5-7H,3-4,13H2,1-2H3
InChIKey
BDFDXMSSBFNAQG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(c(c1)N)C(=O)OCC
Isomeric Smiles
c1(c(cc(C(=O)OCC)cc1)N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
17.842552
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.514881
LogD (pH = 7.4)
2.5148895
Log P
2.5148897
Molar Refractivity
64.3062
Polarizability
24.029629
Polar Surface Area
78.62
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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