Geometry & MOs

Info

ID:	137671
PubChem CID:	52242924
Reduced:	N3O4C23H32 (1)
Stoich.:	A3B4C23D32 (1)
Weight, g/mol:	267.158292
ΔH_f, kcal/mol:	-129.01
Dipole, Da:	3.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.963883
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C=C1)C(=O)NCC2=C[NH+]=C(C=C2)N3CCO[C@@H](C3)C)OCC

DOS

IR

Vibrations