Molecule

ID:98397

General Information
Structure
Molecular Formula
C₈H₆F₄O₂
Molecular Mass
210.1256528
Exact Mass
210.03039231
Charge
0
InChI
InChI=1S/C8H6F4O2/c9-6-3-5(4-13)1-2-7(6)14-8(10,11)12/h1-3,13H,4H2
InChIKey
YWURSIMNFATYRB-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(c(c1)F)OC(F)(F)F
Isomeric Smiles
OCc1cc(c(cc1)OC(F)(F)F)F
Calculated Properties
JChem
Acid pKa
14.828029
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
14.719256
Polar Surface Area
29.46
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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