Molecule
ID:42367
General Information
Molecular Formula
C₉H₉F₃N₂O
Molecular Mass
218.1757696
Exact Mass
218.06669758
Charge
0
InChI
InChI=1S/C9H9F3N2O/c10-9(11,12)7-3-1-2-6(4-7)5-14-8(13)15/h1-4H,5H2,(H3,13,14,15)
InChIKey
YIKZWHBLEGFJAG-UHFFFAOYSA-N
Canonic Smiles
NC(=O)NCc1cccc(c1)C(F)(F)F
Isomeric Smiles
C(=O)(NCc1cc(ccc1)C(F)(F)F)N
Calculated Properties
JChem
Acid pKa
13.020798
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.4621638
LogD (pH = 7.4)
1.4621632
Log P
1.4621638
Molar Refractivity
48.6256
Polarizability
17.60922
Polar Surface Area
55.12
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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