Geometry & MOs

Info

ID:	145071
PubChem CID:	53456340
Reduced:	ClFO2H5C9 (1)
Stoich.:	ABC2D5E9 (1)
Weight, g/mol:	234.022489
ΔH_f, kcal/mol:	-46.88
Dipole, Da:	2.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.800252
Charge, e:	-1

Chem-info

IUPAC name:

1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1C=CC(=O)[O-])Cl)F

DOS

IR

Vibrations