Molecule

ID:11986

General Information
Structure
Molecular Formula
C₁₃H₈F₆O₂
Molecular Mass
310.1918392
Exact Mass
310.04284882
Charge
0
InChI
InChI=1S/C13H8F6O2/c14-12(15,16)11(21,13(17,18)19)9-6-5-7-3-1-2-4-8(7)10(9)20/h1-6,20-21H
InChIKey
XUEIXZZGKCDNGZ-UHFFFAOYSA-N
Canonic Smiles
Oc1c2ccccc2ccc1C(C(F)(F)F)(C(F)(F)F)O
Isomeric Smiles
c1ccc2c(c1)c(c(cc2)C(C(F)(F)F)(C(F)(F)F)O)O
Calculated Properties
JChem
Acid pKa
7.1939387
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.776845
LogD (pH = 7.4)
3.3683226
Log P
3.7855358
Molar Refractivity
61.765
Polarizability
23.391562
Polar Surface Area
40.46
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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