Molecule

ID:95259

General Information
Structure
MolImage
Molecular Formula
C₉H₉F₃N₂O
Molecular Mass
218.1757696
Exact Mass
218.06669758
Charge
0
InChI
InChI=1S/C9H9F3N2O/c1-5(15)14-8-3-2-6(4-7(8)13)9(10,11)12/h2-4H,13H2,1H3,(H,14,15)
InChIKey
YBCKBOPAWVBWJH-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1N)C(F)(F)F
Isomeric Smiles
N(c1c(cc(cc1)C(F)(F)F)N)C(=O)C
Calculated Properties
JChem
Acid pKa
14.097978
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.2595772
LogD (pH = 7.4)
1.2598748
Log P
1.2598788
Molar Refractivity
51.5951
Polarizability
17.60632
Polar Surface Area
55.12
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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