Geometry & MOs

Info

ID:	50809
PubChem CID:	12013398
Reduced:	N3O3C29H31 (1)
Stoich.:	A3B3C29D31 (1)
Weight, g/mol:	423.215806
ΔH_f, kcal/mol:	-15.73
Dipole, Da:	3.26
IP(EA), eV:	-8.0(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 8,9-diethoxy-10b-methyl-1-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinoline-3-carboxylate

Drug info:

PubChemData

Smile

CCOC1=C(C=C2C(=C1)CCN3C2(N(N=C3C(=O)C4=CC=CC=C4)C5=CC=C(C=C5)C)C)OCC

DOS

IR

Vibrations