Geometry & MOs

Info

ID:	334553
PubChem CID:	127253228
Reduced:	ClN2O5C18H19 (1)
Stoich.:	AB2C5D18E19 (1)
Weight, g/mol:	343.129397
ΔH_f, kcal/mol:	-130.22
Dipole, Da:	5.79
IP(EA), eV:	-7.76(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-(1-hydroxy-3,4,5-trimethylimidazol-3-ium-2-yl)-3-(4-oxochromen-3-yl)propanoic acid

Drug info:

PubChemData

Smile

CC1=C([N+](=C(N1O)C(CC(=O)O)C2=COC3=CC=CC=C3C2=O)C)C.[Cl-]

DOS

IR

Vibrations