Molecule

ID:94486

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀BrF₃O₄
Molecular Mass
355.1046096
Exact Mass
353.97145546
Charge
0
InChI
InChI=1S/C12H10BrF3O4/c1-2-19-11(18)9(13)10(17)7-3-5-8(6-4-7)20-12(14,15)16/h3-6,9H,2H2,1H3
InChIKey
QEGXHSMWWKDYHD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(=O)c1ccc(cc1)OC(F)(F)F)Br
Isomeric Smiles
O=C(c1ccc(cc1)OC(F)(F)F)C(Br)C(=O)OCC
Calculated Properties
JChem
Acid pKa
3.9953008
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6752675
LogD (pH = 7.4)
1.2722253
Log P
4.1818643
Molar Refractivity
62.7656
Polarizability
25.454912
Polar Surface Area
52.6
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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