Geometry & MOs

Info

ID:	334202
PubChem CID:	127252754
Reduced:	ClN2O7C24H27 (1)
Stoich.:	AB2C7D24E27 (1)
Weight, g/mol:	455.181826
ΔH_f, kcal/mol:	-166.85
Dipole, Da:	15.47
IP(EA), eV:	-7.72(-0.8)
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-(3,4-dimethoxyphenyl)propanoic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations