Molecule

ID:97073

General Information
Structure
Molecular Formula
C₁₉H₁₄BrF₃O₃S₂
Molecular Mass
491.3418696
Exact Mass
489.95198297
Charge
0
InChI
InChI=1S/C19H14BrF3O3S2/c20-15-11-13-18(14-12-15)27(16-7-3-1-4-8-16,17-9-5-2-6-10-17)26-28(24,25)19(21,22)23/h1-14H
InChIKey
BGVIJNZLXSNTIN-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)S(c1ccccc1)(c1ccccc1)OS(=O)(=O)C(F)(F)F
Isomeric Smiles
S(c1ccc(cc1)Br)(c1ccccc1)(c1ccccc1)OS(=O)(=O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
7.9323
LogD (pH = 7.4)
7.9323
Log P
7.9323
Molar Refractivity
105.569
Polarizability
42.083736
Polar Surface Area
43.37
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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