Geometry & MOs

Info

ID:	165412
PubChem CID:	74547227
Reduced:	H2C3O3 (2)
Stoich.:	A2B3C3 (2)
Weight, g/mol:	449.291651
ΔH_f, kcal/mol:	-157.77
Dipole, Da:	5.16
IP(EA), eV:	-10.93(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-1-ium-2-yl]acetamide

Drug info:

PubChemData

Smile

C1C(C1(C(=O)[O-])C(=O)[O-])C(=O)O

DOS

IR

Vibrations