UCCF-339   Click here for help

GtoPdb Ligand ID: 4337

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 56.24
Molecular weight 339.09
XLogP 5.54
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=c1cc(oc2c1cc(c1ccco1)c1c2cccc1)c1ccncc1
Isomeric SMILES O=c1cc(oc2c1cc(c1ccco1)c1c2cccc1)c1ccncc1
InChI InChI=1S/C22H13NO3/c24-19-13-21(14-7-9-23-10-8-14)26-22-16-5-2-1-4-15(16)17(12-18(19)22)20-6-3-11-25-20/h1-13H
InChI Key YYRINQRAIIGEQV-UHFFFAOYSA-N