Geometry & MOs

Info

ID:	52224
PubChem CID:	12015029
Reduced:	BrON3H18C20 (1)
Stoich.:	ABC3D18E20 (1)
Weight, g/mol:	333.147727
ΔH_f, kcal/mol:	54.3
Dipole, Da:	5.31
IP(EA), eV:	-9.21(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6Z)-6-spiro[3,5-dihydro-[1,2,4]triazolo[1,5-b]isoquinoline-10,4'-oxane]-2-ylidenecyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

C1COCCC12C3=CC=CC=C3CN4C2=NC(=N4)C5=CC(=CC=C5)Br

DOS

IR

Vibrations