Geometry & MOs

Info

ID:

138094

PubChem CID:

52313036

Reduced:

ClN3O3C23H25 (1)

Stoich.:

AB3C3D23E25 (1)

Weight, g/mol:

456.089713

ΔHf, kcal/mol:

-66.55

Dipole, Da:

6.7

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.767094

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-methoxyphenyl)acetamide

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)NC(=O)C[NH+]2CCC3=C(C2)C(=O)C4=C(N3)C(=C(C=C4)Cl)C

DOS

IR

Vibrations