Molecule

ID:8055

General Information
Structure
Molecular Formula
C₄H₆F₄O₂
Molecular Mass
162.0828528
Exact Mass
162.03039231
Charge
0
InChI
InChI=1S/C4H6F4O2/c5-3(6,1-9)4(7,8)2-10/h9-10H,1-2H2
InChIKey
CDZXJJOGDCLNKX-UHFFFAOYSA-N
Canonic Smiles
OCC(C(CO)(F)F)(F)F
Isomeric Smiles
C(C(CO)(F)F)(CO)(F)F
Calculated Properties
JChem
Acid pKa
12.328432
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.19260629
LogD (pH = 7.4)
0.19260123
Log P
0.19260634
Molar Refractivity
23.8896
Polarizability
9.230635
Polar Surface Area
40.46
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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