Molecule

ID:133090

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃N₃O₄
Molecular Mass
321.37152
Exact Mass
321.16885623
Charge
0
InChI
InChI=1S/C16H23N3O4/c17-9-5-4-8-13(16(22)23)19-15(21)11-18-14(20)10-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11,17H2,(H,18,20)(H,19,21)(H,22,23)
InChIKey
VPCYMTNCRVUYFU-UHFFFAOYSA-N
Canonic Smiles
NCCCCC(C(=O)O)NC(=O)CNC(=O)Cc1ccccc1
Isomeric Smiles
c1ccc(cc1)CC(=O)NCC(=O)NC(CCCCN)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5585637
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-2.4293833
LogD (pH = 7.4)
-2.4259717
Log P
-2.4256628
Molar Refractivity
84.7787
Polarizability
33.233738
Polar Surface Area
121.52
Rotatable Bonds
10
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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