Molecule

ID:12166

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrF₃O
Molecular Mass
267.0425496
Exact Mass
265.95541147
Charge
0
InChI
InChI=1S/C9H6BrF3O/c10-5-8(14)6-1-3-7(4-2-6)9(11,12)13/h1-4H,5H2
InChIKey
HEMROKPXTCOASZ-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1ccc(cc1)C(F)(F)F
Isomeric Smiles
C(Br)C(=O)c1ccc(C(F)(F)F)cc1
Calculated Properties
JChem
Acid pKa
15.463008
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.1315808
LogD (pH = 7.4)
3.1315808
Log P
3.1315808
Molar Refractivity
50.1712
Polarizability
18.308662
Polar Surface Area
17.07
Rotatable Bonds
3
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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