Geometry & MOs

Info

ID:	40213
PubChem CID:	8143760
Reduced:	O2N4C22H23 (1)
Stoich.:	A2B4C22D23 (1)
Weight, g/mol:	263.096657
ΔH_f, kcal/mol:	41.57
Dipole, Da:	7.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759708
Charge, e:	1

Chem-info

IUPAC name:

5-pyridin-3-yl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione

Drug info:

PubChemData

Smile

CC1=CC=CC=C1N2CC[NH+](CC2)CC3=NC(=O)C4=C(N3)C5=CC=CC=C5O4

DOS

IR

Vibrations