Geometry & MOs

Info

ID:	147528
PubChem CID:	53787184
Reduced:	Cl2O3H12C16 (1)
Stoich.:	A2B3C12D16 (1)
Weight, g/mol:	623.043896
ΔH_f, kcal/mol:	-102.01
Dipole, Da:	2.15
IP(EA), eV:	-9.63(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[5-phenyl-2-[[5-phenyl-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CC(=O)OC(=O)CC2=CC=C(C=C2)Cl)Cl

DOS

IR

Vibrations