Molecule
ID:100470
General Information
Molecular Formula
C₄H₄ClF₃O₂
Molecular Mass
176.5215696
Exact Mass
175.98519171
Charge
0
InChI
InChI=1S/C4H4ClF3O2/c5-1-2-10-3(9)4(6,7)8/h1-2H2
InChIKey
DFOBKOUBDVFRMC-UHFFFAOYSA-N
Canonic Smiles
ClCCOC(=O)C(F)(F)F
Isomeric Smiles
O=C(C(F)(F)F)OCCCl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.7193668
LogD (pH = 7.4)
1.7193668
Log P
1.7193668
Molar Refractivity
27.7663
Polarizability
10.717927
Polar Surface Area
26.3
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
No Data Available
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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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