Molecule

ID:43658

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉F₃N₂O
Molecular Mass
242.1971696
Exact Mass
242.06669758
Charge
0
InChI
InChI=1S/C11H9F3N2O/c12-11(13,14)9-3-1-8(2-4-9)7-16-10(17)5-6-15/h1-4H,5,7H2,(H,16,17)
InChIKey
SPCRNPZHLOULGI-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)NCc1ccc(cc1)C(F)(F)F
Isomeric Smiles
c1c(ccc(c1)CNC(=O)CC#N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
7.705644
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.743448
LogD (pH = 7.4)
1.5913416
Log P
1.7458867
Molar Refractivity
55.2723
Polarizability
19.972887
Polar Surface Area
52.89
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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