Molecule

ID:54504

General Information
Structure
Molecular Formula
C₆H₂BrF₃INO₃S
Molecular Mass
431.9536596
Exact Mass
430.79355859
Charge
0
InChI
InChI=1S/C6H2BrF3INO3S/c7-3-1-4(11)5(12-2-3)15-16(13,14)6(8,9)10/h1-2H
InChIKey
USVMWSIFPZZPJV-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)I)OS(=O)(=O)C(F)(F)F
Isomeric Smiles
c1(cnc(c(c1)I)OS(=O)(=O)C(F)(F)F)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.2584386
LogD (pH = 7.4)
4.2584386
Log P
4.2584386
Molar Refractivity
60.3837
Polarizability
24.828815
Polar Surface Area
56.26
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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