Geometry & MOs

Info

ID:

166444

PubChem CID:

74688929

Reduced:

SO2N4C15H19 (1)

Stoich.:

AB2C4D15E19 (1)

Weight, g/mol:

395.154172

ΔHf, kcal/mol:

-14.26

Dipole, Da:

6.04

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.139184

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CCN(CC1)C(=O)CSC2=NC(=O)[NH+]3C=CC=CC3=N2

DOS

IR

Vibrations