Geometry & MOs

Info

ID:

166446

PubChem CID:

74689111

Reduced:

SO2N4C18H19 (1)

Stoich.:

AB2C4D18E19 (1)

Weight, g/mol:

307.122872

ΔHf, kcal/mol:

-5.82

Dipole, Da:

5.15

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.960889

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C[NH+]2C(=NC(=NC2=O)SCC(=O)NCCC3=CC=CC=C3)C=C1

DOS

IR

Vibrations