Geometry & MOs

Info

ID:	14558
PubChem CID:	414613
Reduced:	NO5H12C14 (1)
Stoich.:	AB5C12D14 (1)
Weight, g/mol:	274.071547
ΔH_f, kcal/mol:	-145.52
Dipole, Da:	3.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.958111
Charge, e:	1

Chem-info

IUPAC name:

1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC(=C[N+](=C1)CC(=O)C2=CC(=C(C=C2)O)O)C(=O)O

DOS

IR

Vibrations