Molecule

ID:93231

General Information
Structure
MolImage
Molecular Formula
C₉H₉F₃O
Molecular Mass
190.1623696
Exact Mass
190.06054957
Charge
0
InChI
InChI=1S/C9H9F3O/c1-6-2-3-7(5-13)4-8(6)9(10,11)12/h2-4,13H,5H2,1H3
InChIKey
IUUCVMGJQLDSFO-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(c(c1)C(F)(F)F)C
Isomeric Smiles
OCc1cc(c(cc1)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.955547
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5971658
LogD (pH = 7.4)
2.5971658
Log P
2.5971658
Molar Refractivity
43.8888
Polarizability
15.715117
Polar Surface Area
20.23
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
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References
Bioactivity
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