N-acetylserotonin   Click here for help

GtoPdb Ligand ID: 5451

Abbreviated name: NAS
Synonyms: O-demethylmelatonin | N-acetyl-5-hydroxytryptamine
PDB Ligand
Compound class: Metabolite
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 2
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 65.12
Molecular weight 218.11
XLogP 1.28
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CC(=O)NCCc1c[nH]c2c1cc(O)cc2
Isomeric SMILES CC(=O)NCCc1c[nH]c2c1cc(O)cc2
InChI InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
InChI Key MVAWJSIDNICKHF-UHFFFAOYSA-N