Geometry & MOs

Info

ID:	167173
PubChem CID:	74790725
Reduced:	SO3N5C19H32 (1)
Stoich.:	AB3C5D19E32 (1)
Weight, g/mol:	422.235614
ΔH_f, kcal/mol:	-72.66
Dipole, Da:	9.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.833289
Charge, e:	1

Chem-info

IUPAC name:

2-(benzimidazol-1-yl)-1-[3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]piperidin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1=CC(=NN1)C[NH+](C)CC2=CN=C(N2CC(C)C)S(=O)(=O)CC3CCCO3

DOS

IR

Vibrations