compound 2 [PMID: 21105727]   Click here for help

GtoPdb Ligand ID: 6222

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 328.06
XLogP 2.85
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES ON=C1c2ccccc2OC2(C1C2)C(=O)Nc1ccc(cc1)Cl
Isomeric SMILES O/N=C\1/c2ccccc2OC2(C1C2)C(=O)Nc1ccc(cc1)Cl
InChI InChI=1S/C17H13ClN2O3/c18-10-5-7-11(8-6-10)19-16(21)17-9-13(17)15(20-22)12-3-1-2-4-14(12)23-17/h1-8,13,22H,9H2,(H,19,21)/b20-15-
InChI Key ZRURMLHGCOJTNX-HKWRFOASSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(6E)-N-(4-chlorophenyl)-6-(hydroxyimino)-2-oxatricyclo[5.4.0.0^{3,5}]undeca-1(11),7,9-triene-3-carboxamide
Database Links Click here for help
ChEMBL Ligand CHEMBL1630805
GtoPdb PubChem SID 178102843
PubChem CID 49836087
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