Molecule

ID:43162

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆BrF₃N₂O
Molecular Mass
307.0666496
Exact Mass
305.96155948
Charge
0
InChI
InChI=1S/C10H6BrF3N2O/c11-6-1-2-8-7(3-6)9(17)16(5-15-8)4-10(12,13)14/h1-3,5H,4H2
InChIKey
QFZOSUVYVRLTRW-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(=O)n(cn2)CC(F)(F)F
Isomeric Smiles
n1(c(=O)c2c(nc1)ccc(c2)Br)CC(F)(F)F
Calculated Properties
JChem
Acid pKa
18.854399
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.6721506
LogD (pH = 7.4)
2.6722653
Log P
2.6722667
Molar Refractivity
60.869
Polarizability
21.274881
Polar Surface Area
32.67
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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