Molecule

ID:99648

General Information
Structure
MolImage
Molecular Formula
C₁₁H₄BrF₃O₃
Molecular Mass
321.0468696
Exact Mass
319.92959065
Charge
0
InChI
InChI=1S/C11H4BrF3O3/c12-6-1-2-8-5(3-6)4-7(10(17)18-8)9(16)11(13,14)15/h1-4H
InChIKey
SEIHUXWPMCTHCU-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)cc(c(=O)o2)C(=O)C(F)(F)F
Isomeric Smiles
o1c(=O)c(cc2c1ccc(c2)Br)C(=O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.6013095
LogD (pH = 7.4)
3.6013095
Log P
3.6013095
Molar Refractivity
59.807
Polarizability
22.107336
Polar Surface Area
43.37
Rotatable Bonds
2
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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