NameNAPQI
HMDB IDNot Available
DescriptionNot Available
Structure
Thumb
CAS numberNot Available
WeightAverage: 149.1467
Monoisotopic: 149.047678473
Chemical FormulaC8H7NO2
InChI KeyURNSECGXFRDEDC-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
SubstrateEnzymesProduct
Acetaminophen
NAPQIDetails
NAPQI
Acetaminophen cysteinDetails
Predicted Properties
PropertyValueSource
Water Solubility0.987 mg/mLALOGPS
logP0.53ALOGPS
logP0.57ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)19.14ChemAxon
pKa (Strongest Basic)-0.31ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area46.5 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.45 m3·mol-1ChemAxon
Polarizability14.65 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon