Geometry & MOs

Info

ID:	131202
PubChem CID:	51173958
Reduced:	SO2N5H19C20 (1)
Stoich.:	AB2C5D19E20 (1)
Weight, g/mol:	357.151098
ΔH_f, kcal/mol:	79.61
Dipole, Da:	7.41
IP(EA), eV:	-9.1(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

Drug info:

PubChemData

Smile

CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=NO3)C4=CC=CC=C4OC)C

DOS

IR

Vibrations