Geometry & MOs

Info

ID:	63087
PubChem CID:	26744220
Reduced:	N3O3C18H22 (1)
Stoich.:	A3B3C18D22 (1)
Weight, g/mol:	327.158292
ΔH_f, kcal/mol:	-15.58
Dipole, Da:	3.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.837520
Charge, e:	0

Chem-info

IUPAC name:

(3R,5S)-1-(1-benzofuran-2-ylmethyl)-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol

Drug info:

PubChemData

Smile

CC(C)C1=NOC(=N1)[C@@H]2C[C@H](C[NH+]2CC3=CC4=CC=CC=C4O3)O

DOS

IR

Vibrations