Geometry & MOs

Info

ID:	157939
PubChem CID:	56459326
Reduced:	O3N4C23H26 (1)
Stoich.:	A3B4C23D26 (1)
Weight, g/mol:	439.202655
ΔH_f, kcal/mol:	-63.02
Dipole, Da:	7.5
IP(EA), eV:	-9.09(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one

Drug info:

PubChemData

Smile

CCN(CC1=NC(=O)C2=CC=CC=C2N1)C(=O)C3=CC=CC(=C3)CN4CCOCC4

DOS

IR

Vibrations