nicotine   Click here for help

GtoPdb Ligand ID: 2585

Synonyms: Nicorette® | Nicotrol®
Approved drug PDB Ligand
nicotine is an approved drug (FDA (1984))
Comment: Nicotine is a natural alkaloid of the tobacco plant. It is an addictive stimulant, which is an agonist of most nicotinic acetylcholine receptors (nAChRs) (it is an antagonist of the nAChRα9 and nAChRα10 receptor subtypes).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 16.13
Molecular weight 162.12
XLogP 1.13
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN1CCCC1c1cccnc1
Isomeric SMILES CN1CCC[C@H]1c1cccnc1
InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
InChI Key SNICXCGAKADSCV-JTQLQIEISA-N
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InChI standard identifier Download
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Molecular structure representations generated using Open Babel