Geometry & MOs

Info

ID:

11348

PubChem CID:

114296

Reduced:

ClNSO2H9C10 (1)

Stoich.:

ABCD2E9F10 (1)

Weight, g/mol:

242.004252

ΔHf, kcal/mol:

-52.38

Dipole, Da:

5.38

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.890954

Charge, e:

 1

Chem-info

IUPAC name:

2-(6-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)acetic acid

Drug info:

PubChemData

Smile

CC1=[N+](C2=C(S1)C=C(C=C2)Cl)CC(=O)O

DOS

IR

Vibrations