Molecule

ID:94535

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉F₃O₂
Molecular Mass
218.1724696
Exact Mass
218.05546419
Charge
0
InChI
InChI=1S/C10H9F3O2/c11-10(12,13)8-4-2-1-3-7(8)5-6-9(14)15/h1-4H,5-6H2,(H,14,15)
InChIKey
YTDVNFDGHHHPEE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccccc1C(F)(F)F
Isomeric Smiles
OC(=O)CCc1c(cccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
4.0069957
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.430645
LogD (pH = 7.4)
-0.2216323
Log P
2.9334114
Molar Refractivity
47.9403
Polarizability
17.61744
Polar Surface Area
37.3
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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