Molecule

ID:36299

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃N₃O₄
Molecular Mass
321.37152
Exact Mass
321.16885623
Charge
0
InChI
InChI=1S/C16H23N3O4/c1-23-14-7-5-13(6-8-14)18(12-16(21)22)11-15(20)17-19-9-3-2-4-10-19/h5-8H,2-4,9-12H2,1H3,(H,17,20)(H,21,22)
InChIKey
NHLURRWGOSVZCN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)N(CC(=O)O)CC(=O)NN1CCCCC1
Isomeric Smiles
C(=O)(NN1CCCCC1)CN(CC(=O)O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
4.1054864
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.6234362
LogD (pH = 7.4)
-2.3077729
Log P
0.792303
Molar Refractivity
86.1766
Polarizability
33.02016
Polar Surface Area
82.11
Rotatable Bonds
7
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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