Molecule

ID:96814

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃F₃N₂O
Molecular Mass
258.2396296
Exact Mass
258.09799771
Charge
0
InChI
InChI=1S/C12H13F3N2O/c1-11(2)6-17(10(11)18)9-4-3-7(5-8(9)16)12(13,14)15/h3-5H,6,16H2,1-2H3
InChIKey
LPHUOQNFOYBVAE-UHFFFAOYSA-N
Canonic Smiles
O=C1N(CC1(C)C)c1ccc(cc1N)C(F)(F)F
Isomeric Smiles
N1(c2ccc(cc2N)C(F)(F)F)CC(C1=O)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1610012
LogD (pH = 7.4)
2.1612835
Log P
2.161287
Molar Refractivity
61.9268
Polarizability
22.313545
Polar Surface Area
46.33
Rotatable Bonds
2
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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