Molecule

ID:9166

General Information
Structure
Molecular Formula
C₉H₆BrF₃O₂
Molecular Mass
283.0419496
Exact Mass
281.95032609
Charge
0
InChI
InChI=1S/C9H6BrF3O2/c10-5-8(14)6-1-3-7(4-2-6)15-9(11,12)13/h1-4H,5H2
InChIKey
AOAGGWLQIILIIV-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1ccc(cc1)OC(F)(F)F
Isomeric Smiles
c1c(ccc(c1)C(=O)CBr)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
15.576335
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.684844
LogD (pH = 7.4)
3.684844
Log P
3.684844
Molar Refractivity
47.2678
Polarizability
19.122066
Polar Surface Area
26.3
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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