Geometry & MOs

Info

ID:	63110
PubChem CID:	26744275
Reduced:	O2N3C17H22 (1)
Stoich.:	A2B3C17D22 (1)
Weight, g/mol:	343.177016
ΔH_f, kcal/mol:	28.48
Dipole, Da:	4.22
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.795071
Charge, e:	1

Chem-info

IUPAC name:

N-[4-[[(2S,4R)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-hydroxypyrrolidin-1-ium-1-yl]methyl]phenyl]acetamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C[NH+]2C[C@@H](C[C@H]2C3=NC(=NO3)C4CC4)O

DOS

IR

Vibrations