compound 9 [PMID: 23517011]   

GtoPdb Ligand ID: 7517

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 72.56
Molecular weight 337.13
XLogP 3.57
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC(=O)Oc1cc(cc(c1)c1c(C)noc1C)C(c1ccccc1)O
Isomeric SMILES CC(=O)Oc1cc(cc(c1)c1c(C)noc1C)C(c1ccccc1)O
InChI InChI=1S/C20H19NO4/c1-12-19(13(2)25-21-12)16-9-17(11-18(10-16)24-14(3)22)20(23)15-7-5-4-6-8-15/h4-11,20,23H,1-3H3
InChI Key BLNKHZBHJDYSGF-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[hydroxy(phenyl)methyl]phenyl] acetate
Database Links
ChEMBL Ligand CHEMBL2335153
GtoPdb PubChem SID 187051819
PubChem CID 71624782
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