Geometry & MOs

Info

ID:	228579
PubChem CID:	87565338
Reduced:	FSN4O4C24H27 (1)
Stoich.:	ABC4D4E24F27 (1)
Weight, g/mol:	312.126954
ΔH_f, kcal/mol:	-96.02
Dipole, Da:	1.66
IP(EA), eV:	-9.12(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(4-oxo-1-propan-2-ylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

CC(=O)SC\1CCN(C/C1=C\C2=NN(N=C2)CC(=O)OC)C(C3=CC=CC=C3F)C(=O)C4CC4

DOS

IR

Vibrations