Geometry & MOs

Info

ID:	135848
PubChem CID:	51949146
Reduced:	ON5C21H32 (1)
Stoich.:	AB5C21D32 (1)
Weight, g/mol:	354.115047
ΔH_f, kcal/mol:	-4.67
Dipole, Da:	3.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.003217
Charge, e:	0

Chem-info

IUPAC name:

3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

C[C@@H]1C[C@@H](C[NH+](C1)CCNC(=O)C2CCN(CC2)C3=NC=C(C=C3)C#N)C

DOS

IR

Vibrations