Molecule

ID:54208

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂F₃N₃O₃
Molecular Mass
361.3593896
Exact Mass
361.16132624
Charge
0
InChI
InChI=1S/C16H22F3N3O3/c1-15(2,3)25-14(23)22-21-13(20-10-16(17,18)19)9-11-5-7-12(24-4)8-6-11/h5-8H,9-10H2,1-4H3,(H,20,21)(H,22,23)
InChIKey
AIQLVZCDZJBKLU-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C/C(=N\NC(=O)OC(C)(C)C)/NCC(F)(F)F
Isomeric Smiles
C(N/C(=N/NC(=O)OC(C)(C)C)/Cc1ccc(cc1)OC)C(F)(F)F
Calculated Properties
JChem
Acid pKa
8.9592495
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.0325248
LogD (pH = 7.4)
3.022258
Log P
3.0327156
Molar Refractivity
86.35
Polarizability
32.551785
Polar Surface Area
71.95
Rotatable Bonds
8
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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