Molecule

ID:54606

General Information
Structure
MolImage
Molecular Formula
C₆H₂BrF₃N₂O₅S
Molecular Mass
351.0546896
Exact Mass
349.88198883
Charge
0
InChI
InChI=1S/C6H2BrF3N2O5S/c7-3-1-11-2-4(12(13)14)5(3)17-18(15,16)6(8,9)10/h1-2H
InChIKey
LCRZMDZBTAZZGE-UHFFFAOYSA-N
Canonic Smiles
Brc1cncc(c1OS(=O)(=O)C(F)(F)F)[N+](=O)[O-]
Isomeric Smiles
c1(cncc(c1OS(=O)(=O)C(F)(F)F)[N+](=O)[O-])Br
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.6750202
LogD (pH = 7.4)
2.6750207
Log P
2.6750207
Molar Refractivity
53.0282
Polarizability
21.387157
Polar Surface Area
99.4
Rotatable Bonds
4
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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