Molecule

ID:118355

General Information
Structure
MolImage
Molecular Formula
C₉H₉F₃N₂O
Molecular Mass
218.1757696
Exact Mass
218.06669758
Charge
0
InChI
InChI=1S/C9H9F3N2O/c1-5-4-6(13)2-3-7(5)14-8(15)9(10,11)12/h2-4H,13H2,1H3,(H,14,15)
InChIKey
LSWQZRMPXYFJNI-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)C)NC(=O)C(F)(F)F
Isomeric Smiles
C(C(=O)Nc1c(cc(N)cc1)C)(F)(F)F
Calculated Properties
JChem
Acid pKa
11.572606
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.021624
LogD (pH = 7.4)
2.0276744
Log P
2.0277803
Molar Refractivity
51.6728
Polarizability
17.55405
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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