Geometry & MOs

Info

ID:	172760
PubChem CID:	75548725
Reduced:	O4N6C21H25 (1)
Stoich.:	A4B6C21D25 (1)
Weight, g/mol:	442.183892
ΔH_f, kcal/mol:	-44.67
Dipole, Da:	2.45
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.818706
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-morpholin-4-ylethyl)-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)NC4CCCCCC4

DOS

IR

Vibrations