Metabolite NAPQI
- Name
- NAPQI
- Description
- Not Available
- Structure
Structure for NAPQI
- Synonyms
- Not Available
- UNII
- G6S9BN13TI
- CAS number
- Not Available
- Weight
- Average: 149.1467
Monoisotopic: 149.047678473 - Chemical Formula
- C8H7NO2
- InChI Key
- URNSECGXFRDEDC-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3
- IUPAC Name
- N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide
- SMILES
- CC(=O)N=C1C=CC(=O)C=C1
- Reactions
- External Links
- Human Metabolome Database
- HMDB0060946
- ChemSpider
- 36356
- BindingDB
- 50458544
- ChEBI
- 29132
- ChEMBL
- CHEMBL33232
- ZINC
- ZINC000002005673
- Wikipedia
- NAPQI
- Predicted Properties
Property Value Source Water Solubility 0.987 mg/mL ALOGPS logP 0.53 ALOGPS logP 0.57 ChemAxon logS -2.2 ALOGPS pKa (Strongest Acidic) 19.14 ChemAxon pKa (Strongest Basic) -0.31 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 0 ChemAxon Polar Surface Area 46.5 Å2 ChemAxon Rotatable Bond Count 0 ChemAxon Refractivity 42.45 m3·mol-1 ChemAxon Polarizability 14.65 Å3 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter No ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon