Geometry & MOs

Info

ID:	228840
PubChem CID:	87565930
Reduced:	FSO3N4C24H29 (1)
Stoich.:	ABC3D4E24F29 (1)
Weight, g/mol:	221.04153
ΔH_f, kcal/mol:	-73.07
Dipole, Da:	3.35
IP(EA), eV:	-9.2(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-propan-2-ylpiperidin-1-ium-4-one;bromide

Drug info:

PubChemData

Smile

C1CC1C(=O)C(C2=CC=CC=C2F)N3CCC(/C(=C\C4=CN=NN4CCCCC(=O)O)/C3)S

DOS

IR

Vibrations