Geometry & MOs

Info

ID:	63122
PubChem CID:	26744310
Reduced:	O4N5C21H24 (1)
Stoich.:	A4B5C21D24 (1)
Weight, g/mol:	409.175004
ΔH_f, kcal/mol:	71.8
Dipole, Da:	5.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.091662
Charge, e:	0

Chem-info

IUPAC name:

(3R,5S)-1-[[4-(dimethylamino)phenyl]methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

Drug info:

PubChemData

Smile

CN(C)C1=CC=C(C=C1)C[NH+]2C[C@@H](C[C@H]2C3=NC(=NO3)C4=CC(=CC=C4)[N+](=O)[O-])O

DOS

IR

Vibrations