Molecule

ID:8622

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₅O
Molecular Mass
226.143296
Exact Mass
226.04170594
Charge
0
InChI
InChI=1S/C9H7F5O/c1-9(2,15)3-4(10)6(12)8(14)7(13)5(3)11/h15H,1-2H3
InChIKey
KGZQNFRUGHFDNR-UHFFFAOYSA-N
Canonic Smiles
Fc1c(F)c(F)c(c(c1F)C(O)(C)C)F
Isomeric Smiles
c1(c(c(c(c(c1F)C(C)(C)O)F)F)F)F
Calculated Properties
JChem
Acid pKa
13.679989
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6165574
LogD (pH = 7.4)
2.6165571
Log P
2.6165574
Molar Refractivity
43.0129
Polarizability
15.530498
Polar Surface Area
20.23
Rotatable Bonds
1
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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