Molecule
ID:9642
General Information
Molecular Formula
C₅H₅F₃O₂
Molecular Mass
154.0872096
Exact Mass
154.02416406
Charge
0
InChI
InChI=1S/C5H5F3O2/c1-3(2-4(9)10)5(6,7)8/h2H,1H3,(H,9,10)/b3-2-
InChIKey
QRRCTLYMABZQCS-IHWYPQMZSA-N
Canonic Smiles
C/C(=C/C(=O)O)/C(F)(F)F
Isomeric Smiles
C(=O)(/C=C(/C)\C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
3.6806984
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.29008204
LogD (pH = 7.4)
-1.7857761
Log P
1.5273707
Molar Refractivity
28.1794
Polarizability
9.993663
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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