Geometry & MOs

Info

ID:

172761

PubChem CID:

75548726

Reduced:

O5N7C20H24 (1)

Stoich.:

A5B7C20D24 (1)

Weight, g/mol:

454.220277

ΔHf, kcal/mol:

-62.78

Dipole, Da:

2.26

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.800170

Charge, e:

 1

Chem-info

IUPAC name:

3-[4-methyl-2-(4-methylphenyl)-3,5-dioxo-6H-1,2,4-triazin-2-ium-6-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)[N+]2=NC(C(=O)N(C2=O)C)C3=NOC(=N3)C(=O)NCCN4CCOCC4

DOS

IR

Vibrations