Geometry & MOs

Info

ID:

132790

PubChem CID:

51421639

Reduced:

NSO4H18C21 (1)

Stoich.:

ABC4D18E21 (1)

Weight, g/mol:

342.147211

ΔHf, kcal/mol:

-56.04

Dipole, Da:

4.57

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.097771

Charge, e:

 1

Chem-info

IUPAC name:

ethyl (3S)-1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]piperidin-1-ium-3-carboxylate

Drug info:

PubChemData

Smile

COC(=O)C1=CC=CC=C1S(=O)(=O)[N-]C2=CC=CC=C2CC3=CC=CC=C3

DOS

IR

Vibrations