Molecule

ID:93049

General Information
Structure
Molecular Formula
C₁₂H₆BrF₃O₃
Molecular Mass
335.0734496
Exact Mass
333.94524071
Charge
0
InChI
InChI=1S/C12H6BrF3O3/c13-7-3-1-6(2-4-7)9-5-8(11(17)18)10(19-9)12(14,15)16/h1-5H,(H,17,18)
InChIKey
CCKZULNPDWAPMX-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1cc(c(o1)C(F)(F)F)C(=O)O
Isomeric Smiles
o1c(cc(c1C(F)(F)F)C(=O)O)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
4.179666
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5669546
LogD (pH = 7.4)
0.8577143
Log P
3.904903
Molar Refractivity
64.3153
Polarizability
24.726332
Polar Surface Area
50.44
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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