Molecule

ID:94541

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈BrF₃N₂O
Molecular Mass
333.1039296
Exact Mass
331.97720955
Charge
0
InChI
InChI=1S/C12H8BrF3N2O/c1-7(19)18-11(12(14,15)16)9(13)10(17-18)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey
NYFLFJONWPRQSV-UHFFFAOYSA-N
Canonic Smiles
Brc1c(nn(c1C(F)(F)F)C(=O)C)c1ccccc1
Isomeric Smiles
n1c(c2ccccc2)c(c(n1C(=O)C)C(F)(F)F)Br
Calculated Properties
JChem
Acid pKa
18.927704
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1969168
LogD (pH = 7.4)
3.1969168
Log P
3.1969168
Molar Refractivity
67.2539
Polarizability
25.905807
Polar Surface Area
34.89
Rotatable Bonds
2
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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