WB 4101   Click here for help

GtoPdb Ligand ID: 499

Synonyms: WB-4101 | WB4101
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 58.18
Molecular weight 345.16
XLogP 2.58
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cccc(c1OCCNCC1COc2c(O1)cccc2)OC
Isomeric SMILES COc1cccc(c1OCCNCC1COc2c(O1)cccc2)OC
InChI InChI=1S/C19H23NO5/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14/h3-9,14,20H,10-13H2,1-2H3
InChI Key GYSZUJHYXCZAKI-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine
Synonyms Click here for help
WB-4101 | WB4101
Database Links Click here for help
CAS Registry No. 613-67-2 (source: Scifinder)
ChEMBL Ligand CHEMBL25554
GtoPdb PubChem SID 135651323
PubChem CID 5685
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Wikipedia WB-4101