Geometry & MOs

Info

ID:	63140
PubChem CID:	26744378
Reduced:	FO2N3C19H25 (1)
Stoich.:	AB2C3D19E25 (1)
Weight, g/mol:	348.196154
ΔH_f, kcal/mol:	-52.92
Dipole, Da:	5.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.923365
Charge, e:	2

Chem-info

IUPAC name:

(3R,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(1-methylpiperidin-1-ium-4-yl)pyrrolidin-1-ium-3-ol

Drug info:

PubChemData

Smile

C1CCC(CC1)C[NH+]2C[C@@H](C[C@H]2C3=NC(=NO3)C4=CC=C(C=C4)F)O

DOS

IR

Vibrations