Molecule

ID:95742

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀F₃NO₂
Molecular Mass
245.1978096
Exact Mass
245.06636323
Charge
0
InChI
InChI=1S/C11H10F3NO2/c1-2-16-9-4-3-5-10(8(9)6-15)17-7-11(12,13)14/h3-5H,2,7H2,1H3
InChIKey
YZBRNALJPGILPM-UHFFFAOYSA-N
Canonic Smiles
CCOc1cccc(c1C#N)OCC(F)(F)F
Isomeric Smiles
O(c1cccc(c1C#N)OCC)CC(F)(F)F
Calculated Properties
JChem
Acid pKa
19.857569
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.8259037
LogD (pH = 7.4)
2.8259037
Log P
2.8259037
Molar Refractivity
54.9047
Polarizability
20.293459
Polar Surface Area
42.25
Rotatable Bonds
5
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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