Molecule

ID:100229

General Information
Structure
MolImage
Molecular Formula
C₁₁H₅F₆NO₂
Molecular Mass
297.1533192
Exact Mass
297.02244773
Charge
0
InChI
InChI=1S/C11H5F6NO2/c12-10(13,14)8-4-6(19)5-2-1-3-7(9(5)18-8)20-11(15,16)17/h1-4H,(H,18,19)
InChIKey
NPILHDIBEBFVPW-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(nc2c1cccc2OC(F)(F)F)C(F)(F)F
Isomeric Smiles
n1c(cc(c2c1c(ccc2)OC(F)(F)F)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.401316
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.52214
LogD (pH = 7.4)
4.521721
Log P
4.5221457
Molar Refractivity
50.6322
Polarizability
20.92594
Polar Surface Area
42.35
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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