Geometry & MOs

Info

ID:	192495
PubChem CID:	78275645
Reduced:	SO3N7C21H22 (1)
Stoich.:	AB3C7D21E22 (1)
Weight, g/mol:	445.190952
ΔH_f, kcal/mol:	-5.21
Dipole, Da:	4.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756143
Charge, e:	1

Chem-info

IUPAC name:

N-(4-acetamidophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide

Drug info:

PubChemData

Smile

CC1=CC(=NC2=NC(=NN12)SCC(=O)C3C(=[N+](C(=O)N(C3=O)C)CC4=CC=CC=C4)N)C

DOS

IR

Vibrations