Molecule

ID:54202

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₅N₃O₄
Molecular Mass
323.3874
Exact Mass
323.1845063
Charge
0
InChI
InChI=1S/C16H25N3O4/c1-16(2,3)23-15(20)19-18-14(17-10-11-21-4)12-22-13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3,(H,17,18)(H,19,20)
InChIKey
KAKKCPUGYDEDBD-UHFFFAOYSA-N
Canonic Smiles
COCCN/C(=N\NC(=O)OC(C)(C)C)/COc1ccccc1
Isomeric Smiles
C(N/C(=N\NC(=O)OC(C)(C)C)/COc1ccccc1)COC
Calculated Properties
JChem
Acid pKa
8.905467
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.8707191
LogD (pH = 7.4)
1.8590679
Log P
1.8708787
Molar Refractivity
86.7204
Polarizability
33.905582
Polar Surface Area
81.18
Rotatable Bonds
9
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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