Molecule

ID:55898

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₂F₃N₃O₂
Molecular Mass
381.3920896
Exact Mass
381.16641162
Charge
0
InChI
InChI=1S/C19H22F3N3O2/c1-4-27-18(26)14-10-23-25-16(19(20,21)22)9-15(24-17(14)25)13-7-5-12(6-8-13)11(2)3/h5-8,10-11,15-16,24H,4,9H2,1-3H3
InChIKey
YTHKWYQPULVTLD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnn2c1NC(CC2C(F)(F)F)c1ccc(cc1)C(C)C
Isomeric Smiles
c12n(C(C(F)(F)F)CC(N2)c2ccc(cc2)C(C)C)ncc1C(=O)OCC
Calculated Properties
JChem
Acid pKa
19.586573
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.905851
LogD (pH = 7.4)
4.9060054
Log P
4.9060073
Molar Refractivity
107.6727
Polarizability
35.419495
Polar Surface Area
56.15
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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