Geometry & MOs

Info

ID:	63121
PubChem CID:	26744306
Reduced:	N4O4C19H25 (1)
Stoich.:	A4B4C19D25 (1)
Weight, g/mol:	410.182829
ΔH_f, kcal/mol:	-11.88
Dipole, Da:	7.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.960026
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCC(CC1)C[NH+]2C[C@@H](C[C@H]2C3=NC(=NO3)C4=CC(=CC=C4)[N+](=O)[O-])O

DOS

IR

Vibrations