Geometry & MOs

Info

ID:	335846
PubChem CID:	127254708
Reduced:	Cl2O3N4C18H20 (1)
Stoich.:	A2B3C4D18E20 (1)
Weight, g/mol:	375.122393
ΔH_f, kcal/mol:	-11.23
Dipole, Da:	16.41
IP(EA), eV:	-7.64(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-3-(1-hydroxy-3,4,5-trimethylimidazol-3-ium-2-yl)propanoic acid

Drug info:

PubChemData

Smile

CC1=C([N+](=C(N1O)C(CC(=O)O)C2=C(NN=C2)C3=CC=C(C=C3)Cl)C)C.[Cl-]

DOS

IR

Vibrations