Molecule

ID:98374

General Information
Structure
MolImage
Molecular Formula
C₆H₅F₇O
Molecular Mass
226.0921224
Exact Mass
226.02286232
Charge
0
InChI
InChI=1S/C6H5F7O/c1-3(14)2-4(7,8)5(9,10)6(11,12)13/h2H2,1H3
InChIKey
HXAYZDVVQAKLDA-UHFFFAOYSA-N
Canonic Smiles
CC(=O)CC(C(C(F)(F)F)(F)F)(F)F
Isomeric Smiles
FC(F)(F)C(C(F)(F)CC(=O)C)(F)F
Calculated Properties
JChem
Acid pKa
9.791764
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.572506
LogD (pH = 7.4)
2.5707707
Log P
2.5725281
Molar Refractivity
31.0902
Polarizability
11.613543
Polar Surface Area
17.07
Rotatable Bonds
4
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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