N-acetyl-4-benzoquinoneimine   Click here for help

GtoPdb Ligand ID: 6299

Synonyms: N-acetyl-p-benzo-quinoneimine | napqi
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 46.5
Molecular weight 149.05
XLogP 0.09
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1C=CC(=NC(=O)C)C=C1
Isomeric SMILES O=C1C=CC(=NC(=O)C)C=C1
InChI InChI=1S/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3
InChI Key URNSECGXFRDEDC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(4-oxo-1-cyclohexa-2,5-dienylidene)acetamide
Synonyms Click here for help
N-acetyl-p-benzo-quinoneimine | napqi
Database Links Click here for help
CAS Registry No. 50700-49-7 (source: SciFinder)
ChEMBL Ligand CHEMBL33232
GtoPdb PubChem SID 178102919
PubChem CID 39763
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Wikipedia NAPQI