Geometry & MOs

Info

ID:	50807
PubChem CID:	12013396
Reduced:	N3O4C23H27 (1)
Stoich.:	A3B4C23D27 (1)
Weight, g/mol:	429.145534
ΔH_f, kcal/mol:	-81.96
Dipole, Da:	3.91
IP(EA), eV:	-8.3(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-(4-chlorophenyl)-8,9-diethoxy-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=C(C=C4)C)C(=O)OC)OCC

DOS

IR

Vibrations