Geometry & MOs

Info

ID:	66417
PubChem CID:	46504541
Reduced:	N3O6C32H35 (1)
Stoich.:	A3B6C32D35 (1)
Weight, g/mol:	602.265983
ΔH_f, kcal/mol:	-168.82
Dipole, Da:	4.22
IP(EA), eV:	-8.5(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-3,4-dihydroisoquinolin-1-one

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)C2C(C3=CC=CC=C3C(=O)N2CCN4CCOCC4)C(=O)NC5=CC6=C(C=C5)OCCO6

DOS

IR

Vibrations