Geometry & MOs

Info

ID:

138097

PubChem CID:

52313711

Reduced:

ClSO4N5H21C22 (1)

Stoich.:

ABC4D5E21F22 (1)

Weight, g/mol:

470.105363

ΔHf, kcal/mol:

-42.83

Dipole, Da:

0.9

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.155309

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-(4-ethoxyphenyl)acetamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations