Geometry & MOs

Info

ID:	175621
PubChem CID:	75928525
Reduced:	SO4N6C20H20 (1)
Stoich.:	AB4C6D20E20 (1)
Weight, g/mol:	409.203979
ΔH_f, kcal/mol:	-60.45
Dipole, Da:	2.47
IP(EA), eV:	-8.52(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-(3-cyanophenyl)-1-[1-[(2-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide

Drug info:

PubChemData

Smile

CN1C2C(C(=O)N(C1=O)C)N(C=N2)CC(=O)NC3=CC=C(C=C3)NC(=O)C4=CC=CS4

DOS

IR

Vibrations