Geometry & MOs

Info

ID:	67150
PubChem CID:	46505959
Reduced:	NOCl2H19C22 (1)
Stoich.:	ABC2D19E22 (1)
Weight, g/mol:	452.169585
ΔH_f, kcal/mol:	23.87
Dipole, Da:	2.36
IP(EA), eV:	-8.99(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6,7-dimethoxy-2-methyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]isoquinolin-1-one

Drug info:

PubChemData

Smile

CN1C2/C(=C\C3=CC=CC=C3Cl)/C(=O)/C(=C/C4=CC=CC=C4Cl)/C1CC2

DOS

IR

Vibrations