Molecule

ID:70797

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrO₃S
Molecular Mass
237.0711
Exact Mass
235.91427702
Charge
0
InChI
InChI=1S/C6H5BrO3S/c1-10-4-3(6(8)9)2-11-5(4)7/h2H,1H3,(H,8,9)
InChIKey
OMNYIQIDPSRNES-UHFFFAOYSA-N
Canonic Smiles
COc1c(Br)scc1C(=O)O
Isomeric Smiles
c1c(c(c(s1)Br)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.195362
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.86527205
LogD (pH = 7.4)
-0.848259
Log P
2.188348
Molar Refractivity
43.6659
Polarizability
17.100393
Polar Surface Area
46.53
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