Geometry & MOs

Info

ID:	52220
PubChem CID:	12015024
Reduced:	BrN3H12C16 (1)
Stoich.:	AB3C12D16 (1)
Weight, g/mol:	341.01637
ΔH_f, kcal/mol:	97.89
Dipole, Da:	5.33
IP(EA), eV:	-9.15(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6Z)-4-bromo-6-(5,10-dihydro-3H-[1,2,4]triazolo[1,5-b]isoquinolin-2-ylidene)cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

C1C2=CC=CC=C2CN3C1=NC(=N3)C4=CC(=CC=C4)Br

DOS

IR

Vibrations