[3H]S-15535   Click here for help

GtoPdb Ligand ID: 32

 Ligand is labelled  Ligand is radioactive
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 2
Topological polar surface area 24.94
Molecular weight 336.18
XLogP 3.1
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C1COc2c(O1)cccc2N1CCN(CC1)C1Cc2c(C1)cccc2
Isomeric SMILES C1COc2c(O1)cccc2N1CCN(CC1)C1Cc2c(C1)cccc2
InChI InChI=1S/C21H24N2O2/c1-2-5-17-15-18(14-16(17)4-1)22-8-10-23(11-9-22)19-6-3-7-20-21(19)25-13-12-24-20/h1-7,18H,8-15H2
InChI Key QJPPEMXOOWNICQ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(2,3-dihydro-1,4-benzodioxin-8-yl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine
Database Links Click here for help
ChEMBL Ligand CHEMBL49247
GtoPdb PubChem SID 135651202
PubChem CID 132787
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