Geometry & MOs

Info

ID:	67319
PubChem CID:	46506267
Reduced:	ClN4O7C26H29 (1)
Stoich.:	AB4C7D26E29 (1)
Weight, g/mol:	565.180205
ΔH_f, kcal/mol:	-264.28
Dipole, Da:	2.09
IP(EA), eV:	-9.04(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)C(=O)N(C(=O)N2CC(=O)NC3=CC(=CC=C3)Cl)CCC(=O)NCC4CCCO4)OC

DOS

IR

Vibrations