Molecule

ID:68133

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrFNO₂S
Molecular Mass
254.0768032
Exact Mass
252.92083963
Charge
0
InChI
InChI=1S/C6H5BrFNO2S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,(H2,9,10,11)
InChIKey
QTICZSSQSQDJEX-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1F)S(=O)(=O)N
Isomeric Smiles
c1(cc(c(cc1)Br)F)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
8.849291
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.490559
LogD (pH = 7.4)
1.4773211
Log P
1.4907311
Molar Refractivity
46.0551
Polarizability
18.48026
Polar Surface Area
60.16
Rotatable Bonds
1
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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