Geometry & MOs

Info

ID:	63126
PubChem CID:	26744318
Reduced:	O4N5H20C21 (1)
Stoich.:	A4B5C20D21 (1)
Weight, g/mol:	405.143704
ΔH_f, kcal/mol:	56.72
Dipole, Da:	7.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.990023
Charge, e:	0

Chem-info

IUPAC name:

(3R,5S)-1-(1H-indol-3-ylmethyl)-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=CNC5=CC=CC=C54)O

DOS

IR

Vibrations