Geometry & MOs

Info

ID:	133951
PubChem CID:	51618869
Reduced:	OSN5C20H24 (1)
Stoich.:	ABC5D20E24 (1)
Weight, g/mol:	492.199074
ΔH_f, kcal/mol:	69.79
Dipole, Da:	5.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.209595
Charge, e:	1

Chem-info

IUPAC name:

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium-1-yl]-N-(thiophen-2-ylmethyl)acetamide

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)CN2CC[NH+](CC2)CC(=O)NC3=CC=CC4=NSN=C43

DOS

IR

Vibrations