Metabolite NAPQI

Name
NAPQI
Description
Not Available
Structure
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
Human Metabolome Database
HMDB0060946
ChemSpider
36356
BindingDB
50458544
ChEBI
29132
ChEMBL
CHEMBL33232
ZINC
ZINC000002005673
Wikipedia
NAPQI
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