Geometry & MOs

Info

ID:	156013
PubChem CID:	56368775
Reduced:	SO3N7C20H21 (1)
Stoich.:	AB3C7D20E21 (1)
Weight, g/mol:	486.168539
ΔH_f, kcal/mol:	50.93
Dipole, Da:	8.92
IP(EA), eV:	-8.88(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-1-[4-(5-nitropyridin-2-yl)piperazin-1-yl]hexan-1-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NNC(=S)N2CC(=O)N3CCN(CC3)C4=NC=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations