Geometry & MOs

Info

ID:	38169
PubChem CID:	8027642
Reduced:	ClN2S2O4C16H19 (1)
Stoich.:	AB2C2D4E16F19 (1)
Weight, g/mol:	346.187915
ΔH_f, kcal/mol:	-136.87
Dipole, Da:	8.31
IP(EA), eV:	-9.16(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-4-ium-1-yl]butan-1-one

Drug info:

PubChemData

Smile

CC(C)C(=O)N=C1N([C@H]2CS(=O)(=O)C[C@H]2S1)C3=CC(=C(C=C3)OC)Cl

DOS

IR

Vibrations