Geometry & MOs

Info

ID:	44571
PubChem CID:	10504115
Reduced:	NOCl3C7H9 (2)
Stoich.:	ABC3D7E9 (2)
Weight, g/mol:	332.074525
ΔH_f, kcal/mol:	-139.64
Dipole, Da:	2.57
IP(EA), eV:	-9.69(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-methyl-2-[(E)-2-phenylethenyl]benzo[f][1,3]benzothiazol-3-ium-4,9-dione

Drug info:

PubChemData

Smile

C[C@@H](C[C@H]1C(=O)N(/C(=C\[C@H](C)C(Cl)(Cl)Cl)/C(=O)N1C)C)C(Cl)(Cl)Cl

DOS

IR

Vibrations