Molecule

ID:43932

General Information
Structure
MolImage
Molecular Formula
C₉H₅BrO₂S
Molecular Mass
257.1038
Exact Mass
255.9193624
Charge
0
InChI
InChI=1S/C9H5BrO2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
InChIKey
LAYNZUFIYSYHIV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc2c(c1)c(Br)ccc2
Isomeric Smiles
c1(cc2c(s1)cccc2Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3207257
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2448767
LogD (pH = 7.4)
-0.01358247
Log P
3.4080455
Molar Refractivity
54.0612
Polarizability
21.688044
Polar Surface Area
37.3
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