Molecule

ID:99014

General Information
Structure
MolImage
Molecular Formula
C₅H₃F₇O₂
Molecular Mass
228.0649424
Exact Mass
228.00212688
Charge
0
InChI
InChI=1S/C5H3F7O2/c6-3(1-2-13,4(7,8)9)14-5(10,11)12/h2H,1H2
InChIKey
OTKGJIRFRGHHTK-UHFFFAOYSA-N
Canonic Smiles
O=CCC(C(F)(F)F)(OC(F)(F)F)F
Isomeric Smiles
FC(C(OC(F)(F)F)(F)CC=O)(F)F
Calculated Properties
JChem
Acid pKa
4.038838
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.3874382
LogD (pH = 7.4)
-0.10761223
Log P
2.8552222
Molar Refractivity
24.6849
Polarizability
10.823045
Polar Surface Area
26.3
Rotatable Bonds
5
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
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Molecule Details
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References
Bioactivity
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