Molecule

ID:37634

General Information
Structure
MolImage
Molecular Formula
C₉H₈Cl₂O₂S
Molecular Mass
251.12962
Exact Mass
249.96220586
Charge
0
InChI
InChI=1S/C9H8Cl2O2S/c10-7-2-1-6(3-8(7)11)4-14-5-9(12)13/h1-3H,4-5H2,(H,12,13)
InChIKey
OFVMNFRRKKQRTL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSCc1ccc(c(c1)Cl)Cl
Isomeric Smiles
c1(c(ccc(c1)CSCC(=O)O)Cl)Cl
Calculated Properties
JChem
Acid pKa
3.5148911
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2416596
LogD (pH = 7.4)
-0.15187122
Log P
3.2190135
Molar Refractivity
59.3953
Polarizability
23.281761
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