Geometry & MOs

Info

ID:	50806
PubChem CID:	12013395
Reduced:	N3O4C22H25 (1)
Stoich.:	A3B4C22D25 (1)
Weight, g/mol:	409.200156
ΔH_f, kcal/mol:	-73.25
Dipole, Da:	5.65
IP(EA), eV:	-8.39(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 8,9-diethoxy-1-(4-methylphenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinoline-3-carboxylate

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations