Molecule

ID:7545

General Information
Structure
Molecular Formula
C₉H₉F₃O
Molecular Mass
190.1623696
Exact Mass
190.06054957
Charge
0
InChI
InChI=1S/C9H9F3O/c1-6(13)7-2-4-8(5-3-7)9(10,11)12/h2-6,13H,1H3
InChIKey
YMXIDIAEXNLCFT-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)C(F)(F)F)O
Isomeric Smiles
c1c(ccc(c1)C(O)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.768513
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5003195
LogD (pH = 7.4)
2.5003195
Log P
2.5003195
Molar Refractivity
43.2664
Polarizability
15.782151
Polar Surface Area
20.23
Rotatable Bonds
2
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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