Geometry & MOs

Info

ID:	335863
PubChem CID:	127254725
Reduced:	O3N5C23H23 (1)
Stoich.:	A3B5C23D23 (1)
Weight, g/mol:	381.18009
ΔH_f, kcal/mol:	-26.81
Dipole, Da:	6.07
IP(EA), eV:	-8.61(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)butan-1-one

Drug info:

PubChemData

Smile

CC1=C(C(=NN1CC2=CC=CC=C2)C)NC(=O)C[C@H]3C(=O)NC4=CC=CC=C4C(=O)N3

DOS

IR

Vibrations