Geometry & MOs

Info

ID:	242254
PubChem CID:	96099339
Reduced:	ClN3O3C17H20 (1)
Stoich.:	AB3C3D17E20 (1)
Weight, g/mol:	290.149124
ΔH_f, kcal/mol:	-59.32
Dipole, Da:	5.11
IP(EA), eV:	-9.09(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

Drug info:

PubChemData

Smile

CC1=NC(=NO1)[C@H]2CCCN2C(=O)CCCOC3=CC=CC=C3Cl

DOS

IR

Vibrations