Molecule

ID:84450

General Information
Structure
MolImage
Molecular Formula
C₉H₈Cl₂N₂O₃S
Molecular Mass
295.14242
Exact Mass
293.96326849
Charge
0
InChI
InChI=1S/C9H8Cl2N2O3S/c10-6-2-1-5(9(11)13-6)12-7(14)3-17-4-8(15)16/h1-2H,3-4H2,(H,12,14)(H,15,16)
InChIKey
XOIOGMVTRLIMLS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSCC(=O)Nc1ccc(nc1Cl)Cl
Isomeric Smiles
n1c(c(ccc1Cl)NC(=O)CSCC(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.1833556
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.87096155
LogD (pH = 7.4)
-2.0264008
Log P
1.4219515
Molar Refractivity
69.2087
Polarizability
25.689117
Polar Surface Area
79.29
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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