Geometry & MOs

Info

ID:	194816
PubChem CID:	78593309
Reduced:	NO3C18H28 (1)
Stoich.:	AB3C18D28 (1)
Weight, g/mol:	336.181098
ΔH_f, kcal/mol:	-128.4
Dipole, Da:	1.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.078957
Charge, e:	1

Chem-info

IUPAC name:

methyl 1-[3-(4-acetylphenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate

Drug info:

PubChemData

Smile

CC(=O)C1=CC(=CC=C1)OCC(C[NH2+]CC2CCCCC2)O

DOS

IR

Vibrations