Geometry & MOs

Info

ID:

9644

PubChem CID:

91840

Reduced:

NS2O3C11H14 (1)

Stoich.:

AB2C3D11E14 (1)

Weight, g/mol:

272.041511

ΔHf, kcal/mol:

-109.74

Dipole, Da:

5.74

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.805475

Charge, e:

 1

Chem-info

IUPAC name:

3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid

Drug info:

PubChemData

Smile

CC1=[N+](C2=CC=CC=C2S1)CCCS(=O)(=O)O

DOS

IR

Vibrations