Geometry & MOs

Info

ID:	166439
PubChem CID:	74688924
Reduced:	ClON4H22C23 (1)
Stoich.:	ABC4D22E23 (1)
Weight, g/mol:	218.038808
ΔH_f, kcal/mol:	82.98
Dipole, Da:	5.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.990601
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(=NN1C([NH+](CC1=O)CC2=CC=CC=C2)C3=CC=NC=C3)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations