Showing Compound Card for Vinylazanaphthalene (CDB006019)

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Record Information
Version1.0
Created at2020-04-27 17:21:13 UTC
Updated at2021-01-06 19:07:01 UTC
CannabisDB IDCDB006019
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameVinylazanaphthalene
DescriptionVinylazanaphthalene, also known as 6-Ethenyl-quinoline, belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene. 6-Ethenyl-quinoline is a strong basic compound (based on its pKa). 6-Ethenyl-quinoline is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
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MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC11H9N
Average Molecular Weight155.2
Monoisotopic Molecular Weight155.0735
IUPAC Name6-ethenylquinoline
Traditional Name6-ethenylquinoline
CAS Registry Number651025-06-8
SMILES
C=CC1=CC=C2N=CC=CC2=C1
InChI Identifier
InChI=1S/C11H9N/c1-2-9-5-6-11-10(8-9)4-3-7-12-11/h2-8H,1H2
InChI KeyLBFCGFOMLOEOBR-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.94ALOGPS
logP2.87ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)4.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity49.67 m³·mol⁻¹ChemAxon
Polarizability17.39 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID26561115
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound57572093
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available