Geometry & MOs

Info

ID:	166442
PubChem CID:	74688927
Reduced:	SN3O3C12H14 (1)
Stoich.:	AB3C3D12E14 (1)
Weight, g/mol:	319.122872
ΔH_f, kcal/mol:	-20.2
Dipole, Da:	8.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.819648
Charge, e:	1

Chem-info

IUPAC name:

2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5H-pyrido[1,2-a][1,3,5]triazin-5-ium-4-one

Drug info:

PubChemData

Smile

C1COC(O1)CCSC2=NC(=O)[NH+]3C=CC=CC3=N2

DOS

IR

Vibrations