Geometry & MOs

Info

ID:	5693
PubChem CID:	13498
Reduced:	NO4C11H14 (2)
Stoich.:	AB4C11D14 (2)
Weight, g/mol:	448.184566
ΔH_f, kcal/mol:	-304.77
Dipole, Da:	8.03
IP(EA), eV:	-9.13(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;3-phenyl-5-(2-piperidin-1-ium-1-ylethyl)-1,2-oxazole

Drug info:

PubChemData

Smile

C1CC[NH+](CC1)CCC2=CC(=NO2)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O

DOS

IR

Vibrations