Geometry & MOs

Info

ID:	71546
PubChem CID:	48415024
Reduced:	S2O3N4C19H20 (1)
Stoich.:	A2B3C4D19E20 (1)
Weight, g/mol:	406.167477
ΔH_f, kcal/mol:	72.13
Dipole, Da:	4.75
IP(EA), eV:	-9.09(-1.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[[2-(4-but-3-ynylpiperazin-1-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide

Drug info:

PubChemData

Smile

CC1=CSC(=N1)SC2=C(C=C(C=C2)C(=O)N3CCN(CC3)CCC#C)[N+](=O)[O-]

DOS

IR

Vibrations