Molecule

ID:54299

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₄
Molecular Mass
251.27838
Exact Mass
251.11575803
Charge
0
InChI
InChI=1S/C13H17NO4/c1-3-17-12(15)11(13(16)18-4-2)14-10-8-6-5-7-9-10/h5-9,11,14H,3-4H2,1-2H3
InChIKey
RUEYBBPBTGHLNO-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(=O)OCC)Nc1ccccc1
Isomeric Smiles
c1cccc(c1)NC(C(=O)OCC)C(=O)OCC
Calculated Properties
JChem
Acid pKa
11.091214
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9237282
LogD (pH = 7.4)
1.9236453
Log P
1.9237293
Molar Refractivity
67.3519
Polarizability
25.9167
Polar Surface Area
64.63
Rotatable Bonds
8
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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