Geometry & MOs

Info

ID:

135730

PubChem CID:

51922224

Reduced:

IO2C13H14 (1)

Stoich.:

AB2C13D14 (1)

Weight, g/mol:

235.144653

ΔHf, kcal/mol:

-11.35

Dipole, Da:

4.52

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.784352

Charge, e:

 1

Chem-info

IUPAC name:

methyl 2-[(3R)-3-methylpiperazin-4-ium-1-yl]benzoate

Drug info:

PubChemData

Smile

C1CCC(CC1)C2=C(C=C(C=C2)C(=O)[O-])I

DOS

IR

Vibrations