Geometry & MOs

Info

ID:	166828
PubChem CID:	74740067
Reduced:	SN5O5C21H28 (1)
Stoich.:	AB5C5D21E28 (1)
Weight, g/mol:	420.080021
ΔH_f, kcal/mol:	-82.95
Dipole, Da:	8.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.962728
Charge, e:	1

Chem-info

IUPAC name:

N-(2-oxobenzimidazol-5-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide

Drug info:

PubChemData

Smile

CC1CCCN(C1)S(=O)(=O)C2=CC(=C(C=C2)NC3=C[NH+]=C(C=C3)N4CCOCC4)[N+](=O)[O-]

DOS

IR

Vibrations