Geometry & MOs

Info

ID:	78511
PubChem CID:	49693444
Reduced:	SN3O4C20H31 (1)
Stoich.:	AB3C4D20E31 (1)
Weight, g/mol:	413.140927
ΔH_f, kcal/mol:	-169.13
Dipole, Da:	7.93
IP(EA), eV:	-9.61(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]-3-methylpiperazin-2-one

Drug info:

PubChemData

Smile

CC1C(=O)NCCN1C(=O)C2=CC=C(C=C2)S(=O)(=O)N(CC(C)C)CC(C)C

DOS

IR

Vibrations