Geometry & MOs

Info

ID:	50802
PubChem CID:	12013391
Reduced:	NOC9H9 (3)
Stoich.:	ABC9D9 (3)
Weight, g/mol:	455.220892
ΔH_f, kcal/mol:	3.09
Dipole, Da:	2.58
IP(EA), eV:	-8.28(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[8,9-diethoxy-1-(4-methylphenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]-phenylmethanone

Drug info:

PubChemData

Smile

CCOC1=C(C=C2C3N(CCC2=C1)C(=NN3C4=CC=CC=C4)C(=O)C5=CC=CC=C5)OCC

DOS

IR

Vibrations