Geometry & MOs

Info

ID:

166855

PubChem CID:

74744979

Reduced:

O3N4C26H27 (1)

Stoich.:

A3B4C26D27 (1)

Weight, g/mol:

266.120132

ΔHf, kcal/mol:

33.38

Dipole, Da:

16.77

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.245650

Charge, e:

 2

Chem-info

IUPAC name:

2-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-4H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-thione

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NN=C(O2)C3=CC=C(C=C3)C(=O)NCC(C4=CC=CO4)[NH+]5CCCC5

DOS

IR

Vibrations