Molecule

ID:98363

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrFNO₂S
Molecular Mass
254.0768032
Exact Mass
252.92083963
Charge
0
InChI
InChI=1S/C6H5BrFNO2S/c7-5-3-4(8)1-2-6(5)12(9,10)11/h1-3H,(H2,9,10,11)
InChIKey
FEUDPWHDKUOLBW-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)Br)S(=O)(=O)N
Isomeric Smiles
Brc1c(ccc(c1)F)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
8.777711
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4905282
LogD (pH = 7.4)
1.4749727
Log P
1.4907311
Molar Refractivity
46.0551
Polarizability
18.478138
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
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation