Geometry & MOs

Info

ID:	41527
PubChem CID:	8146147
Reduced:	SO2N4C20H24 (1)
Stoich.:	AB2C4D20E24 (1)
Weight, g/mol:	321.138522
ΔH_f, kcal/mol:	-16.62
Dipole, Da:	2.61
IP(EA), eV:	-8.19(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl (3S)-1-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]piperidin-1-ium-3-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)[C@H]1CCCN(C1)CN2C(=S)N3C4=CC=CC=C4C(=CC3=N2)C

DOS

IR

Vibrations