Molecule

ID:97765

General Information
Structure
MolImage
Molecular Formula
C₆H₃BrF₁₀S₂
Molecular Mass
409.106052
Exact Mass
407.8699863
Charge
0
InChI
InChI=1S/C6H3BrF10S2/c7-4-1-5(18(8,9,10,11)12)3-6(2-4)19(13,14,15,16)17/h1-3H
InChIKey
DGYQEZASMTZUGL-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(cc(c1)S(F)(F)(F)(F)F)S(F)(F)(F)(F)F
Isomeric Smiles
S(c1cc(cc(c1)Br)S(F)(F)(F)(F)F)(F)(F)(F)(F)F
Calculated Properties
JChem
Acid pKa
18.665606
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
6.6036
LogD (pH = 7.4)
6.6036
Log P
6.6036
Molar Refractivity
59.038
Polarizability
21.741314
Polar Surface Area
0.0
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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