Molecule

ID:93124

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆BrF₃N₂
Molecular Mass
291.0672496
Exact Mass
289.96664486
Charge
0
InChI
InChI=1S/C10H6BrF3N2/c11-7-8(6-4-2-1-3-5-6)15-16-9(7)10(12,13)14/h1-5H,(H,15,16)
InChIKey
OBKUMDOWKMRFPB-UHFFFAOYSA-N
Canonic Smiles
Brc1c([nH]nc1C(F)(F)F)c1ccccc1
Isomeric Smiles
[nH]1nc(C(F)(F)F)c(c1c1ccccc1)Br
Calculated Properties
JChem
Acid pKa
11.711638
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.8771071
LogD (pH = 7.4)
3.877087
Log P
3.8771076
Molar Refractivity
57.9836
Polarizability
22.1306
Polar Surface Area
28.68
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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