Geometry & MOs

Info

ID:	123444
PubChem CID:	50847616
Reduced:	N2O2C21H24 (1)
Stoich.:	A2B2C21D24 (1)
Weight, g/mol:	446.268176
ΔH_f, kcal/mol:	-66.23
Dipole, Da:	6.72
IP(EA), eV:	-8.74(-0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(4-methylphenyl)piperazin-1-yl]-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

Drug info:

PubChemData

Smile

CCC(=O)N1CCC2=C1C=C(C=C2)C(=O)NCC3=C(C=CC(=C3)C)C

DOS

IR

Vibrations