Geometry & MOs

Info

ID:	50801
PubChem CID:	12013390
Reduced:	PO7C18H20 (1)
Stoich.:	AB7C18D20 (1)
Weight, g/mol:	441.205242
ΔH_f, kcal/mol:	-269.88
Dipole, Da:	4.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.932460
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC(=O)C\1C2=C(C=CC3=CC=CC=C32)O[P+](/C1=C(\O)/OC)(OC)OC

DOS

IR

Vibrations