ORM-10103   

GtoPdb Ligand ID: 6481

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 77.17
Molecular weight 348.11
XLogP 4.8
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=N(=O)c1ccc(nc1)Oc1ccc2c(c1)CCC(O2)c1ccccc1
Isomeric SMILES O=N(=O)c1ccc(nc1)Oc1ccc2c(c1)CCC(O2)c1ccccc1
InChI InChI=1S/C20H16N2O4/c23-22(24)16-7-11-20(21-13-16)25-17-8-10-19-15(12-17)6-9-18(26-19)14-4-2-1-3-5-14/h1-5,7-8,10-13,18H,6,9H2
InChI Key GZONLGPIHCCJOI-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
5-nitro-2-(2-phenylchroman-6-yl)oxypyridine
Database Links
CAS Registry No. 488847-28-5 (source: Scifinder)
GtoPdb PubChem SID 178103095
PubChem CID 17978512
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