Geometry & MOs

Info

ID:	166441
PubChem CID:	74688926
Reduced:	OSN3C12H14 (1)
Stoich.:	ABC3D12E14 (1)
Weight, g/mol:	280.075587
ΔH_f, kcal/mol:	12.61
Dipole, Da:	2.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.939800
Charge, e:	1

Chem-info

IUPAC name:

2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-5H-pyrido[1,2-a][1,3,5]triazin-5-ium-4-one

Drug info:

PubChemData

Smile

C1CCC(C1)SC2=NC(=O)[NH+]3C=CC=CC3=N2

DOS

IR

Vibrations