Molecule

ID:99027

General Information
Structure
MolImage
Molecular Formula
C₆H₉F₅O₃
Molecular Mass
224.125876
Exact Mass
224.04718525
Charge
0
InChI
InChI=1S/C6H9F5O3/c7-5(8,6(9,10)11)3-14-2-4(13)1-12/h4,12-13H,1-3H2
InChIKey
NXGQSXKLTXUFDH-UHFFFAOYSA-N
Canonic Smiles
OCC(COCC(C(F)(F)F)(F)F)O
Isomeric Smiles
O(CC(F)(F)C(F)(F)F)CC(O)CO
Calculated Properties
JChem
Acid pKa
13.641146
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.45985144
LogD (pH = 7.4)
0.45985118
Log P
0.45985144
Molar Refractivity
35.3854
Polarizability
13.521191
Polar Surface Area
49.69
Rotatable Bonds
6
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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