Geometry & MOs

Info

ID:

174834

PubChem CID:

75820311

Reduced:

N2O2C20H31 (1)

Stoich.:

A2B2C20D31 (1)

Weight, g/mol:

386.219215

ΔHf, kcal/mol:

-69.41

Dipole, Da:

2.45

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.755113

Charge, e:

 1

Chem-info

IUPAC name:

ethyl 1-[2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-ium-1-yl]acetyl]piperidine-3-carboxylate

Drug info:

PubChemData

Smile

CC1CCCN(C1)C(=O)C[NH+]2CCCC2CC3=CC(=CC=C3)OC

DOS

IR

Vibrations