Geometry & MOs

Info

ID:	138096
PubChem CID:	52313710
Reduced:	ClSO4N5H21C22 (1)
Stoich.:	ABC4D5E21F22 (1)
Weight, g/mol:	486.100278
ΔH_f, kcal/mol:	-44.58
Dipole, Da:	4.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.042452
Charge, e:	1

Chem-info

IUPAC name:

2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-1H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-2-yl]-N-(3,4-dimethoxyphenyl)acetamide

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)OC)NC(=O)CN2C(=O)[N+]3=C(N2)C(=NC=C3)SCC4=CC=C(C=C4)Cl

DOS

IR

Vibrations