compound 1 [PMID: 22465637]   Click here for help

GtoPdb Ligand ID: 6236

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 28.16
Molecular weight 275.14
XLogP 3.24
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES c1ccc(cc1)N1NCC(C1)c1ccnc2c1cccc2
Isomeric SMILES c1ccc(cc1)N1NCC(C1)c1ccnc2c1cccc2
InChI InChI=1S/C18H17N3/c1-2-6-15(7-3-1)21-13-14(12-20-21)16-10-11-19-18-9-5-4-8-17(16)18/h1-11,14,20H,12-13H2
InChI Key KQNXOSZPTJGHDO-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-(1-phenylpyrazolidin-4-yl)quinoline
Database Links Click here for help
GtoPdb PubChem SID 178102857
PubChem CID 73755198
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