Molecule

ID:14517

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₄
Molecular Mass
264.27714
Exact Mass
264.111007
Charge
0
InChI
InChI=1S/C13H16N2O4/c1-9(16)14-11-8-10(13(17)18)2-3-12(11)15-4-6-19-7-5-15/h2-3,8H,4-7H2,1H3,(H,14,16)(H,17,18)
InChIKey
RFVGLZKCGGAOQC-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cc(ccc1N1CCOCC1)C(=O)O
Isomeric Smiles
c1(c(cc(cc1)C(=O)O)NC(=O)C)N1CCOCC1
Calculated Properties
JChem
Acid pKa
4.5555997
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.23194319
LogD (pH = 7.4)
-2.0054104
Log P
0.7580825
Molar Refractivity
71.6803
Polarizability
26.071417
Polar Surface Area
78.87
Rotatable Bonds
3
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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