Molecule

ID:97165

General Information
Structure
Molecular Formula
C₁₂H₆F₆N₂O
Molecular Mass
308.1792592
Exact Mass
308.03843214
Charge
0
InChI
InChI=1S/C12H6F6N2O/c13-11(14,15)8-6-9(12(16,17)18)20(19-8)10(21)7-4-2-1-3-5-7/h1-6H
InChIKey
UESSAXBXORIGDD-UHFFFAOYSA-N
Canonic Smiles
O=C(n1nc(cc1C(F)(F)F)C(F)(F)F)c1ccccc1
Isomeric Smiles
O=C(c1ccccc1)n1c(cc(n1)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.5129619
LogD (pH = 7.4)
3.5129619
Log P
3.5129619
Molar Refractivity
61.1391
Polarizability
21.404022
Polar Surface Area
34.89
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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