Geometry & MOs

Info

ID:	334803
PubChem CID:	127253478
Reduced:	ClN2O7C23H25 (1)
Stoich.:	AB2C7D23E25 (1)
Weight, g/mol:	441.166176
ΔH_f, kcal/mol:	-190.11
Dipole, Da:	6.51
IP(EA), eV:	-7.54(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-[1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4,5-dimethylimidazol-1-ium-2-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

Drug info:

PubChemData

Smile

CC1=C([N+](=C(N1O)C(CC(=O)O)C2=CC(=C(C=C2)O)OC)CC3=CC4=C(C=C3)OCO4)C.[Cl-]

DOS

IR

Vibrations