Geometry & MOs

Info

ID:

14727

PubChem CID:

419139

Reduced:

NO2S2C10H10 (1)

Stoich.:

AB2C2D10E10 (1)

Weight, g/mol:

240.015296

ΔHf, kcal/mol:

-43.0

Dipole, Da:

1.74

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.987814

Charge, e:

 1

Chem-info

IUPAC name:

2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations