Geometry & MOs

Info

ID:	174316
PubChem CID:	75751073
Reduced:	N2O3S3H15C21 (1)
Stoich.:	A2B3C3D15E21 (1)
Weight, g/mol:	346.213067
ΔH_f, kcal/mol:	28.17
Dipole, Da:	2.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.855916
Charge, e:	1

Chem-info

IUPAC name:

3-tert-butyl-5-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,2,4-oxadiazole

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)N=C(S2)C(=CC3=CC=C(C=C3)OCC4=CSC=N4)SCC(=O)[O-]

DOS

IR

Vibrations