Geometry & MOs

Info

ID:	63130
PubChem CID:	26744342
Reduced:	N4O4C15H19 (1)
Stoich.:	A4B4C15D19 (1)
Weight, g/mol:	318.132805
ΔH_f, kcal/mol:	-1.89
Dipole, Da:	6.76
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.950864
Charge, e:	0

Chem-info

IUPAC name:

(3R,5S)-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1-propan-2-ylpyrrolidin-3-ol

Drug info:

PubChemData

Smile

CC(C)[NH+]1C[C@@H](C[C@H]1C2=NC(=NO2)C3=CC(=CC=C3)[N+](=O)[O-])O

DOS

IR

Vibrations