Geometry & MOs

Info

ID:	166443
PubChem CID:	74688928
Reduced:	SO2N4C15H19 (1)
Stoich.:	AB2C4D15E19 (1)
Weight, g/mol:	319.122872
ΔH_f, kcal/mol:	-21.53
Dipole, Da:	6.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.055958
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCCN(CC1)C(=O)CSC2=NC(=O)[NH+]3C=CC=CC3=N2

DOS

IR

Vibrations