Geometry & MOs

Info

ID:	335972
PubChem CID:	127254979
Reduced:	ClSN3O4C20H20 (1)
Stoich.:	ABC3D4E20F20 (1)
Weight, g/mol:	398.117452
ΔH_f, kcal/mol:	-45.07
Dipole, Da:	7.72
IP(EA), eV:	-7.93(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-[5-(1,3-benzothiazol-2-yl)furan-2-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=CC=C(O2)C3=NC4=CC=CC=C4S3)C)C.[Cl-]

DOS

IR

Vibrations