Geometry & MOs

Info

ID:	66202
PubChem CID:	46500423
Reduced:	SN2H21C22 (1)
Stoich.:	AB2C21D22 (1)
Weight, g/mol:	299.121809
ΔH_f, kcal/mol:	89.06
Dipole, Da:	2.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.021882
Charge, e:	1

Chem-info

IUPAC name:

2-[(2E)-5-methyl-2-[(1-methylpyridin-1-ium-3-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol

Drug info:

PubChemData

Smile

CCN\1C2=C(C=CC(=C2)C3=CC=CC=C3)S/C1=C/C4=C[N+](=CC=C4)C

DOS

IR

Vibrations