Molecule

ID:35633

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClO₂S
Molecular Mass
216.68456
Exact Mass
216.00117821
Charge
0
InChI
InChI=1S/C9H9ClO2S/c10-8-3-1-2-7(4-8)5-13-6-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey
GYICVPMYXZNAHY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSCc1cccc(c1)Cl
Isomeric Smiles
C(=O)(O)CSCc1cc(Cl)ccc1
Calculated Properties
JChem
Acid pKa
3.8709657
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.981277
LogD (pH = 7.4)
-0.61338055
Log P
2.6149688
Molar Refractivity
54.5905
Polarizability
21.322638
Polar Surface Area
37.3
Rotatable Bonds
4
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