Molecule

ID:59656

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₅
Molecular Mass
280.27654
Exact Mass
280.10592162
Charge
0
InChI
InChI=1S/C13H16N2O5/c14-11(16)7-6-10(12(17)18)15-13(19)20-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,19)(H,17,18)
InChIKey
JIMLDJNLXLMGLX-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)O)CCC(=O)N)OCc1ccccc1
Isomeric Smiles
C(=O)(NC(C(=O)O)CCC(=O)N)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
3.6934142
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.3813708
LogD (pH = 7.4)
-2.8843117
Log P
0.42380622
Molar Refractivity
68.7899
Polarizability
26.947578
Polar Surface Area
118.72
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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