atropine   

GtoPdb Ligand ID: 320

Synonyms: Atropen® | hyoscyamine
atropine is an approved drug (FDA (1973))
Comment: Atropine is a muscarinic acetylcholine receptor (mAChR) antagonist.
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 49.77
Molecular weight 289.17
XLogP 1.83
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCC(c1ccccc1)C(=O)OC1CC2CCC(C1)N2C
Isomeric SMILES OCC(c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C
InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
InChI Key RKUNBYITZUJHSG-SPUOUPEWSA-N