Molecule

ID:35689

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrF₃NO
Molecular Mass
296.0837696
Exact Mass
294.98196057
Charge
0
InChI
InChI=1S/C10H9BrF3NO/c1-6(11)9(16)15-8-5-3-2-4-7(8)10(12,13)14/h2-6H,1H3,(H,15,16)
InChIKey
XIWMZTOAUKQLAP-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Br)C)Nc1ccccc1C(F)(F)F
Isomeric Smiles
C(c1c(NC(=O)C(Br)C)cccc1)(F)(F)F
Calculated Properties
JChem
Acid pKa
12.340705
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.3804078
LogD (pH = 7.4)
3.3804033
Log P
3.380408
Molar Refractivity
59.1253
Polarizability
21.259588
Polar Surface Area
29.1
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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