Geometry & MOs

Info

ID:	166440
PubChem CID:	74688925
Reduced:	OSN3H8C10 (1)
Stoich.:	ABC3D8E10 (1)
Weight, g/mol:	248.085758
ΔH_f, kcal/mol:	82.95
Dipole, Da:	3.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.914091
Charge, e:	1

Chem-info

IUPAC name:

2-cyclopentylsulfanyl-5H-pyrido[1,2-a][1,3,5]triazin-5-ium-4-one

Drug info:

PubChemData

Smile

C#CCSC1=NC(=O)[NH+]2C=CC=CC2=N1

DOS

IR

Vibrations