Molecule

ID:99690

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁F₃O₂
Molecular Mass
232.1990496
Exact Mass
232.07111425
Charge
0
InChI
InChI=1S/C11H11F3O2/c12-11(13,14)9(10(15)16)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16)
InChIKey
ILPBLRFRNISTEM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C(F)(F)F)CCc1ccccc1
Isomeric Smiles
O=C(C(CCc1ccccc1)C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
4.1905055
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.07987
LogD (pH = 7.4)
0.36768326
Log P
3.4075449
Molar Refractivity
52.0746
Polarizability
19.42742
Polar Surface Area
37.3
Rotatable Bonds
5
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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