Molecule

ID:98684

General Information
Structure
Molecular Formula
C₉H₆F₆O
Molecular Mass
244.1337592
Exact Mass
244.03228413
Charge
0
InChI
InChI=1S/C9H6F6O/c10-8(11,12)6-1-2-7(9(13,14)15)5(3-6)4-16/h1-3,16H,4H2
InChIKey
IFJMDKFBPFFXPC-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(ccc1C(F)(F)F)C(F)(F)F
Isomeric Smiles
FC(c1c(cc(cc1)C(F)(F)F)CO)(F)F
Calculated Properties
JChem
Acid pKa
14.629792
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.961593
LogD (pH = 7.4)
2.961593
Log P
2.961593
Molar Refractivity
44.8213
Polarizability
15.672729
Polar Surface Area
20.23
Rotatable Bonds
3
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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