Geometry & MOs

Info

ID:	50808
PubChem CID:	12013397
Reduced:	ClN3O4C22H24 (1)
Stoich.:	AB3C4D22E24 (1)
Weight, g/mol:	469.236542
ΔH_f, kcal/mol:	-84.43
Dipole, Da:	5.54
IP(EA), eV:	-8.47(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations