Molecule

ID:43942

General Information
Structure
MolImage
Molecular Formula
C₉H₅ClO₂S
Molecular Mass
212.6528
Exact Mass
211.96987808
Charge
0
InChI
InChI=1S/C9H5ClO2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
InChIKey
IPAXPERGAMNMIJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc2c(c1)c(Cl)ccc2
Isomeric Smiles
c1(cc2c(s1)cccc2Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.323767
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0830605
LogD (pH = 7.4)
-0.1776199
Log P
3.2433376
Molar Refractivity
51.2432
Polarizability
20.742123
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