oxotremorine   Click here for help

GtoPdb Ligand ID: 302

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 0
Rotatable bonds 2
Topological polar surface area 23.55
Molecular weight 206.14
XLogP 0.52
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1CCCN1CC#CCN1CCCC1
Isomeric SMILES O=C1CCCN1CC#CCN1CCCC1
InChI InChI=1S/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2
InChI Key RSDOPYMFZBJHRL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
Database Links Click here for help
BindingDB Ligand 50004665
CAS Registry No. 70-22-4 (source: NCI)
ChEMBL Ligand CHEMBL7634
GtoPdb PubChem SID 135650782
PubChem CID 4630
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Wikipedia Oxotremorine