compound 11a [PMID: 14697765]   Click here for help

GtoPdb Ligand ID: 6426

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 1
Rotatable bonds 3
Topological polar surface area 43.38
Molecular weight 304.12
XLogP 4.01
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(ccc1c1ccccn1)C1Nc2c(O1)cccc2
Isomeric SMILES COc1cc(ccc1c1ccccn1)C1Nc2c(O1)cccc2
InChI InChI=1S/C19H16N2O2/c1-22-18-12-13(9-10-14(18)15-6-4-5-11-20-15)19-21-16-7-2-3-8-17(16)23-19/h2-12,19,21H,1H3
InChI Key DNFFCLRSKDXRKM-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[3-methoxy-4-(pyridin-2-yl)phenyl]-2,3-dihydro-1,3-benzoxazole
Database Links Click here for help
GtoPdb PubChem SID 178103042
PubChem CID 73755219
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