lysergic acid   

GtoPdb Ligand ID: 139

Synonyms: (+)-lysergic acid | D-lysergic acid | isolysergic acid
Comment: Lysergic acid is not LSD.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 56.33
Molecular weight 268.12
XLogP 1.64
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CN1CC(C=C2C1Cc1c[nH]c3c1c2ccc3)C(=O)O
Isomeric SMILES CN1C[C@@H](C=C2C1Cc1c[nH]c3c1c2ccc3)C(=O)O
InChI InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14?/m1/s1
InChI Key ZAGRKAFMISFKIO-IAPIXIRKSA-N