Geometry & MOs

Info

ID:	14778
PubChem CID:	420405
Reduced:	NSO2H14C16 (1)
Stoich.:	ABC2D14E16 (1)
Weight, g/mol:	284.074525
ΔH_f, kcal/mol:	-13.84
Dipole, Da:	3.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.491008
Charge, e:	1

Chem-info

IUPAC name:

4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol

Drug info:

PubChemData

Smile

C[N+]1=C(SC2=CC=CC=C21)C=CC3=CC(=C(C=C3)O)O

DOS

IR

Vibrations