Geometry & MOs

Info

ID:	63117
PubChem CID:	26744300
Reduced:	ClN4O4H18C19 (1)
Stoich.:	AB4C4D18E19 (1)
Weight, g/mol:	400.093833
ΔH_f, kcal/mol:	31.14
Dipole, Da:	5.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.965576
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1[C@H](C[NH+]([C@@H]1C2=NC(=NO2)C3=CC(=CC=C3)[N+](=O)[O-])CC4=CC=C(C=C4)Cl)O

DOS

IR

Vibrations