Geometry & MOs

Info

ID:	193717
PubChem CID:	78429096
Reduced:	SN2O3C18H18 (1)
Stoich.:	AB2C3D18E18 (1)
Weight, g/mol:	262.131742
ΔH_f, kcal/mol:	-40.19
Dipole, Da:	5.15
IP(EA), eV:	-9.79(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-[(2-methylphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate

Drug info:

PubChemData

Smile

CCN1C(C(=NC)C2=CC=CC=C2S1(=O)=O)C(=O)C3=CC=CC=C3

DOS

IR

Vibrations