Geometry & MOs

Info

ID:	155245
PubChem CID:	56323502
Reduced:	SO4N6C20H20 (1)
Stoich.:	AB4C6D20E20 (1)
Weight, g/mol:	397.120861
ΔH_f, kcal/mol:	-27.35
Dipole, Da:	9.1
IP(EA), eV:	-9.22(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1,3-benzothiazol-2-yl)-1-[4-(5-nitropyridin-2-yl)piperazin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)N3CCCC3=N2)C(=O)N4CCN(CC4)C5=NC=C(C=C5)[N+](=O)[O-]

DOS

IR

Vibrations