Molecule

ID:95391

General Information
Structure
Molecular Formula
C₁₉H₁₂BrF₆NO₆
Molecular Mass
544.1960992
Exact Mass
542.97521843
Charge
0
InChI
InChI=1S/C19H12BrF6NO6/c20-17(27(30)31,9-32-15(28)11-3-1-5-13(7-11)18(21,22)23)10-33-16(29)12-4-2-6-14(8-12)19(24,25)26/h1-8H,9-10H2
InChIKey
ADQBBRZJAOFRRJ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)C(COC(=O)c1cccc(c1)C(F)(F)F)(COC(=O)c1cccc(c1)C(F)(F)F)Br
Isomeric Smiles
[N+](=O)(C(COC(=O)c1cccc(c1)C(F)(F)F)(COC(=O)c1cc(ccc1)C(F)(F)F)Br)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
6.6365905
LogD (pH = 7.4)
6.6365905
Log P
6.6365905
Molar Refractivity
104.2553
Polarizability
38.445805
Polar Surface Area
98.42
Rotatable Bonds
11
Lipinski's Rule of Five
false
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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