[3H](R)-(-)-baclofen   

GtoPdb Ligand ID: 3428

   
Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 63.32
Molecular weight 213.06
XLogP 1.33
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NCC(c1ccc(cc1)Cl)CC(=O)O
Isomeric SMILES NC[C@@H](c1ccc(cc1)Cl)CC(=O)O
InChI InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1
InChI Key KPYSYYIEGFHWSV-QMMMGPOBSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(3R)-4-amino-3-(4-chlorophenyl)butanoic acid
Database Links
ChEMBL Ligand CHEMBL301742
GtoPdb PubChem SID 178100431
PubChem CID 44602
RCSB PDB Ligand 2C0
Search Google for chemical match using the InChIKey KPYSYYIEGFHWSV-QMMMGPOBSA-N
Search Google for chemicals with the same backbone KPYSYYIEGFHWSV
Search UniChem for chemical match using the InChIKey KPYSYYIEGFHWSV-QMMMGPOBSA-N
Search UniChem for chemicals with the same backbone KPYSYYIEGFHWSV

Product suppliers

View disclaimer

Tocris
(R)-Baclofen
Cat. No. 0796