Geometry & MOs

Info

ID:	14542
PubChem CID:	414139
Reduced:	NO3H12C13 (1)
Stoich.:	AB3C12D13 (1)
Weight, g/mol:	230.081718
ΔH_f, kcal/mol:	-56.78
Dipole, Da:	2.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.969132
Charge, e:	1

Chem-info

IUPAC name:

1-(3,4-dihydroxyphenyl)-2-pyridin-1-ium-1-ylethanone

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations