saclofen   Click here for help

GtoPdb Ligand ID: 1078

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 88.77
Molecular weight 249.02
XLogP 0.68
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NCC(c1ccc(cc1)Cl)CS(=O)(=O)O
Isomeric SMILES NCC(c1ccc(cc1)Cl)CS(=O)(=O)O
InChI InChI=1S/C9H12ClNO3S/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H,12,13,14)
InChI Key JYLNVJYYQQXNEK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid
Database Links Click here for help
BindingDB Ligand 50286225
CAS Registry No. 125464-42-8 (source: Scifinder)
ChEMBL Ligand CHEMBL312403
GtoPdb PubChem SID 135650976
PubChem CID 122150
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Tocris
Saclofen
Cat. No. 0246