Geometry & MOs

Info

ID:

135731

PubChem CID:

51922397

Reduced:

N2O2C13H19 (1)

Stoich.:

A2B2C13D19 (1)

Weight, g/mol:

235.144653

ΔHf, kcal/mol:

-23.21

Dipole, Da:

15.62

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.983166

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CN(CC[NH2+]1)C2=CC=CC=C2C(=O)OC

DOS

IR

Vibrations