phaclofen   Click here for help

GtoPdb Ligand ID: 1091

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 3
Rotatable bonds 4
Topological polar surface area 93.36
Molecular weight 249.03
XLogP 0.27
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NCC(c1ccc(cc1)Cl)CP(=O)(O)O
Isomeric SMILES NCC(c1ccc(cc1)Cl)CP(=O)(O)O
InChI InChI=1S/C9H13ClNO3P/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H2,12,13,14)
InChI Key VSGNGLJPOGUDON-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[3-amino-2-(4-chlorophenyl)propyl]phosphonic acid
Database Links Click here for help
CAS Registry No. 114012-12-3 (source: Scifinder)
ChEMBL Ligand CHEMBL1255941
GtoPdb PubChem SID 135650815
PubChem CID 1641
Search Google for chemical match using the InChIKey VSGNGLJPOGUDON-UHFFFAOYSA-N
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SynPHARM 2828 (in complex with GABAB receptor)
Wikipedia Phaclofen