[3H]epibatidine   Click here for help

GtoPdb Ligand ID: 3977

 Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 24.92
Molecular weight 208.08
XLogP 1.75
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(cn1)C1CC2NC1CC2
Isomeric SMILES Clc1ccc(cn1)C1CC2NC1CC2
InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
InChI Key NLPRAJRHRHZCQQ-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-(6-chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane
Database Links Click here for help
ChEMBL Ligand CHEMBL6623
GtoPdb PubChem SID 178100803
PubChem CID 1204
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UniChem Connectivity Search for chemical match using the InChIKey NLPRAJRHRHZCQQ-UHFFFAOYSA-N