compound 3 [PMID: 21105727]   Click here for help

GtoPdb Ligand ID: 6223

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 2
Rotatable bonds 3
Topological polar surface area 70.92
Molecular weight 308.12
XLogP 2.66
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES ON=C1c2ccccc2OC2(C1C2)C(=O)Nc1ccc(cc1)C
Isomeric SMILES O/N=C\1/c2ccccc2OC2(C1C2)C(=O)Nc1ccc(cc1)C
InChI InChI=1S/C18H16N2O3/c1-11-6-8-12(9-7-11)19-17(21)18-10-14(18)16(20-22)13-4-2-3-5-15(13)23-18/h2-9,14,22H,10H2,1H3,(H,19,21)/b20-16-
InChI Key VKCTUZKPBYSTDW-SILNSSARSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(6E)-6-(hydroxyimino)-N-(4-methylphenyl)-2-oxatricyclo[5.4.0.0^{3,5}]undeca-1(11),7,9-triene-3-carboxamide
Database Links Click here for help
ChEMBL Ligand CHEMBL1630806
GtoPdb PubChem SID 178102844
PubChem CID 49858117
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UniChem Connectivity Search for chemical match using the InChIKey VKCTUZKPBYSTDW-SILNSSARSA-N