Molecule

ID:98327

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrF₅N₂O₂S
Molecular Mass
343.069176
Exact Mass
341.90970148
Charge
0
InChI
InChI=1S/C6H4BrF5N2O2S/c7-4-1-3(17(8,9,10,11)12)2-5(6(4)13)14(15)16/h1-2H,13H2
InChIKey
JDXVOSDDSUMRRH-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(cc(c1N)Br)S(F)(F)(F)(F)F
Isomeric Smiles
S(c1cc(c(c(c1)[N+](=O)[O-])N)Br)(F)(F)(F)(F)F
Calculated Properties
JChem
Acid pKa
11.262272
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.5413995
LogD (pH = 7.4)
4.5413423
Log P
4.5414
Molar Refractivity
58.3845
Polarizability
20.63968
Polar Surface Area
71.84
Rotatable Bonds
2
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