Geometry & MOs

Info

ID:	166445
PubChem CID:	74688930
Reduced:	SO2N4C21H23 (1)
Stoich.:	AB2C4D21E23 (1)
Weight, g/mol:	355.122872
ΔH_f, kcal/mol:	-9.17
Dipole, Da:	6.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.856533
Charge, e:	1

Chem-info

IUPAC name:

2-[(7-methyl-4-oxo-5H-pyrido[1,2-a][1,3,5]triazin-5-ium-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide

Drug info:

PubChemData

Smile

C1CN(CCC1CC2=CC=CC=C2)C(=O)CSC3=NC(=O)[NH+]4C=CC=CC4=N3

DOS

IR

Vibrations