Geometry & MOs

Info

ID:	141654
PubChem CID:	52908908
Reduced:	SN2O3C20H24 (1)
Stoich.:	AB2C3D20E24 (1)
Weight, g/mol:	489.232422
ΔH_f, kcal/mol:	-110.95
Dipole, Da:	1.95
IP(EA), eV:	-8.98(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-[1-[2-oxo-2-[3-(pyridin-2-ylsulfanylmethyl)anilino]ethyl]piperidin-1-ium-4-yl]-3-phenylpropanamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1C(=O)NC[C@@H]2CCCC3=CC=CC=C23)S(=O)(=O)N)C

DOS

IR

Vibrations