Molecule

ID:81272

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₄
Molecular Mass
264.27714
Exact Mass
264.111007
Charge
0
InChI
InChI=1S/C13H16N2O4/c16-12(17)11-8-15(7-6-14-11)13(18)19-9-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2,(H,16,17)
InChIKey
ARLOIFJEXPDJGV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1NCCN(C1)C(=O)OCc1ccccc1
Isomeric Smiles
N1CCN(CC1C(=O)O)C(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
1.4592522
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.5451605
LogD (pH = 7.4)
-1.6649107
Log P
-1.5439907
Molar Refractivity
67.0808
Polarizability
26.4763
Polar Surface Area
78.87
Rotatable Bonds
4
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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