Geometry & MOs

Info

ID:	52225
PubChem CID:	12015030
Reduced:	O2N3H19C20 (1)
Stoich.:	A2B3C19D20 (1)
Weight, g/mol:	411.05824
ΔH_f, kcal/mol:	20.66
Dipole, Da:	6.76
IP(EA), eV:	-8.28(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6Z)-4-bromo-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=N/C(=C/5\C=CC=CC5=O)/N4

DOS

IR

Vibrations