Molecule

ID:9291

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁F₃O₂
Molecular Mass
196.1669496
Exact Mass
196.07111425
Charge
0
InChI
InChI=1S/C8H11F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h5-6H,1-4H2,(H,12,13)
InChIKey
LMEAZIIFLVDISW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCC(CC1)C(F)(F)F
Isomeric Smiles
C1CC(CCC1C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
4.0854716
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0268548
LogD (pH = 7.4)
-0.6535451
Log P
2.45447
Molar Refractivity
39.2524
Polarizability
14.846275
Polar Surface Area
37.3
Rotatable Bonds
2
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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