Molecule

ID:50491

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁F₃O₂
Molecular Mass
232.1990496
Exact Mass
232.07111425
Charge
0
InChI
InChI=1S/C11H11F3O2/c1-10(2,9(15)16)7-3-5-8(6-4-7)11(12,13)14/h3-6H,1-2H3,(H,15,16)
InChIKey
HJQVJNQZQTWNPZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccc(cc1)C(F)(F)F)(C)C
Isomeric Smiles
C(c1ccc(C(C(=O)O)(C)C)cc1)(F)(F)F
Calculated Properties
JChem
Acid pKa
3.978451
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0576618
LogD (pH = 7.4)
0.41654384
Log P
3.5878432
Molar Refractivity
52.4148
Polarizability
19.40995
Polar Surface Area
37.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
Molecule Details
References
Bioactivity
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