Molecule

ID:6547

General Information
Structure
Molecular Formula
C₆H₄BrF₂NO₂S
Molecular Mass
272.0672664
Exact Mass
270.91141781
Charge
0
InChI
InChI=1S/C6H4BrF2NO2S/c7-3-1-6(13(10,11)12)5(9)2-4(3)8/h1-2H,(H2,10,11,12)
InChIKey
VUBHGNHDBFATNY-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(F)c(cc1S(=O)(=O)N)Br
Isomeric Smiles
c1(c(cc(c(c1)F)S(=O)(=O)N)Br)F
Calculated Properties
JChem
Acid pKa
7.683878
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6309227
LogD (pH = 7.4)
1.4765748
Log P
1.6334331
Molar Refractivity
46.2715
Polarizability
18.415281
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
暂无数据
点击上传数据
References
Bioactivity
Navigation