Geometry & MOs

Info

ID:	66750
PubChem CID:	46505198
Reduced:	ClSN4O4C30H35 (1)
Stoich.:	ABC4D4E30F35 (1)
Weight, g/mol:	548.207113
ΔH_f, kcal/mol:	-89.45
Dipole, Da:	7.48
IP(EA), eV:	-8.32(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C(C(C2=CC(=C(C=C2C1=O)OC)OC)C(=O)NCCCN3CCN(CC3)C4=CC(=CC=C4)Cl)C5=CC=CS5

DOS

IR

Vibrations