Molecule

ID:7322

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅F₃N₂O
Molecular Mass
272.2662096
Exact Mass
272.11364777
Charge
0
InChI
InChI=1S/C13H15F3N2O/c14-13(15,16)12(19)17-11-6-7-18(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,17,19)
InChIKey
HFZWIEKMCFJKFB-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)NC1CCN(C1)Cc1ccccc1
Isomeric Smiles
C1CC(CN1Cc1ccccc1)NC(=O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
5.4360285
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5273999
LogD (pH = 7.4)
0.8581595
Log P
0.8151111
Molar Refractivity
65.5711
Polarizability
24.498753
Polar Surface Area
32.34
Rotatable Bonds
4
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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