UCCF-029   Click here for help

GtoPdb Ligand ID: 4335

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 0
Rotatable bonds 1
Topological polar surface area 43.1
Molecular weight 273.08
XLogP 4.9
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=c1cc(oc2c1ccc1c2cccc1)c1ccncc1
Isomeric SMILES O=c1cc(oc2c1ccc1c2cccc1)c1ccncc1
InChI InChI=1S/C18H11NO2/c20-16-11-17(13-7-9-19-10-8-13)21-18-14-4-2-1-3-12(14)5-6-15(16)18/h1-11H
InChI Key LZCOBWKVDSSOBB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-(pyridin-4-yl)-4H-benzo[h]chromen-4-one
Database Links Click here for help
CAS Registry No. 2110-25-0 (source: Scifinder)
ChEMBL Ligand CHEMBL177991
GtoPdb PubChem SID 178101152
PubChem CID 3163532
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