Geometry & MOs

Info

ID:	50803
PubChem CID:	12013392
Reduced:	N3O3C28H29 (1)
Stoich.:	A3B3C28D29 (1)
Weight, g/mol:	379.189592
ΔH_f, kcal/mol:	-8.17
Dipole, Da:	4.76
IP(EA), eV:	-8.28(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations