Geometry & MOs

Info

ID:	63153
PubChem CID:	26744424
Reduced:	FO2N5C21H21 (1)
Stoich.:	AB2C5D21E21 (1)
Weight, g/mol:	400.17467
ΔH_f, kcal/mol:	26.55
Dipole, Da:	4.86
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.882107
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(2S,4R)-2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-4-hydroxypyrrolidin-1-yl]piperidin-1-yl]ethanone

Drug info:

PubChemData

Smile

CN1C2=CC=CC=C2N=C1C[NH+]3C[C@@H](C[C@H]3C4=NC(=NO4)C5=CC=C(C=C5)F)O

DOS

IR

Vibrations