Molecule

ID:8892

General Information
Structure
MolImage
Molecular Formula
C₄H₄F₆O
Molecular Mass
182.0643792
Exact Mass
182.01663407
Charge
0
InChI
InChI=1S/C4H4F6O/c1-11-2(3(5,6)7)4(8,9)10/h2H,1H3
InChIKey
VNXYDFNVQBICRO-UHFFFAOYSA-N
Canonic Smiles
COC(C(F)(F)F)C(F)(F)F
Isomeric Smiles
C(OC)(C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
15.09433
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.094509
LogD (pH = 7.4)
2.094509
Log P
2.094509
Molar Refractivity
23.5829
Polarizability
8.742546
Polar Surface Area
9.23
Rotatable Bonds
3
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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