Molecule

ID:100571

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrF₃O₂
Molecular Mass
283.0419496
Exact Mass
281.95032609
Charge
0
InChI
InChI=1S/C9H6BrF3O2/c10-4-8(15)6-2-1-5(14)3-7(6)9(11,12)13/h1-3,14H,4H2
InChIKey
XGDKECCETITMNI-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1ccc(cc1C(F)(F)F)O
Isomeric Smiles
O=C(c1c(cc(cc1)O)C(F)(F)F)CBr
Calculated Properties
JChem
Acid pKa
7.3934345
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.822539
LogD (pH = 7.4)
2.5267859
Log P
2.8280156
Molar Refractivity
52.1521
Polarizability
19.048044
Polar Surface Area
37.3
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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