Molecule

ID:8485

General Information
Structure
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Molecular Formula
C₅H₅F₃O₃
Molecular Mass
170.0866096
Exact Mass
170.01907868
Charge
0
InChI
InChI=1S/C5H5F3O3/c1-11-4(10)2-3(9)5(6,7)8/h2H2,1H3
InChIKey
LKMUBWWZTSZGGV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(=O)C(F)(F)F
Isomeric Smiles
O=C(C(F)(F)F)CC(=O)OC
Calculated Properties
JChem
Acid pKa
8.220941
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2759066
LogD (pH = 7.4)
1.2156878
Log P
1.2767309
Molar Refractivity
28.3182
Polarizability
10.721048
Polar Surface Area
43.37
Rotatable Bonds
4
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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