Molecule

ID:98919

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₄O₂
Molecular Mass
210.1256528
Exact Mass
210.03039231
Charge
0
InChI
InChI=1S/C8H6F4O2/c9-7-5(4-13)2-1-3-6(7)14-8(10,11)12/h1-3,13H,4H2
InChIKey
UPSCFKSYRYUXEF-UHFFFAOYSA-N
Canonic Smiles
OCc1cccc(c1F)OC(F)(F)F
Isomeric Smiles
OCc1c(c(ccc1)OC(F)(F)F)F
Calculated Properties
JChem
Acid pKa
14.440234
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7797096
LogD (pH = 7.4)
2.7797096
Log P
2.7797096
Molar Refractivity
36.1606
Polarizability
14.719146
Polar Surface Area
29.46
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
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Molecule Details
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References
Bioactivity
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