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GtoPdb Ligand ID: 6416

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 45.67
Molecular weight 363.11
XLogP 2.51
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Fc1ccc(c(c1)Cl)N1CCN(CC1)C(=O)COCc1ccncc1
Isomeric SMILES Fc1ccc(c(c1)Cl)N1CCN(CC1)C(=O)COCc1ccncc1
InChI InChI=1S/C18H19ClFN3O2/c19-16-11-15(20)1-2-17(16)22-7-9-23(10-8-22)18(24)13-25-12-14-3-5-21-6-4-14/h1-6,11H,7-10,12-13H2
InChI Key XNOMHUDLVRWWLV-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-(pyridin-4-ylmethoxy)ethanone
Database Links Click here for help
ChEMBL Ligand CHEMBL1289113
GtoPdb PubChem SID 178103032
PubChem CID 24763119
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UniChem Connectivity Search for chemical match using the InChIKey XNOMHUDLVRWWLV-UHFFFAOYSA-N