Molecule

ID:36361

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃N₃O₄
Molecular Mass
321.37152
Exact Mass
321.16885623
Charge
0
InChI
InChI=1S/C16H23N3O4/c1-17-7-9-18(10-8-17)15(20)11-19(12-16(21)22)13-3-5-14(23-2)6-4-13/h3-6H,7-12H2,1-2H3,(H,21,22)
InChIKey
GAPYBWBEYPSKGF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)N(CC(=O)N1CCN(CC1)C)CC(=O)O
Isomeric Smiles
C(=O)(N1CCN(CC1)C)CN(CC(=O)O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
3.7478755
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.2712846
LogD (pH = 7.4)
-2.6735399
Log P
-2.2774057
Molar Refractivity
86.7847
Polarizability
33.116627
Polar Surface Area
73.32
Rotatable Bonds
6
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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