Molecule

ID:67918

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₄
Molecular Mass
264.27714
Exact Mass
264.111007
Charge
0
InChI
InChI=1S/C13H16N2O4/c16-12(17)11-7-4-8-15(14-11)13(18)19-9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9H2,(H,16,17)/t11-/m0/s1
InChIKey
ZYBMAAOZXXKYTG-NSHDSACASA-N
Canonic Smiles
O=C(N1CCC[C@H](N1)C(=O)O)OCc1ccccc1
Isomeric Smiles
[C@H]1(CCCN(N1)C(=O)OCc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.913874
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.08272892
LogD (pH = 7.4)
-1.6723523
Log P
1.5600895
Molar Refractivity
77.7813
Polarizability
26.380713
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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