Molecule

ID:9302

General Information
Structure
Molecular Formula
C₇H₉F₃O
Molecular Mass
166.1409696
Exact Mass
166.06054957
Charge
0
InChI
InChI=1S/C7H9F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h5H,1-4H2
InChIKey
IPQDZFUZVJKAKZ-UHFFFAOYSA-N
Canonic Smiles
FC(C1CCC(=O)CC1)(F)F
Isomeric Smiles
C1CC(CCC1=O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
18.90455
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.0525076
LogD (pH = 7.4)
2.0525076
Log P
2.0525076
Molar Refractivity
33.6539
Polarizability
12.487097
Polar Surface Area
17.07
Rotatable Bonds
1
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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