Geometry & MOs

Info

ID:

66192

PubChem CID:

46500407

Reduced:

NOC18H18 (1)

Stoich.:

ABC18D18 (1)

Weight, g/mol:

452.008984

ΔHf, kcal/mol:

11.58

Dipole, Da:

1.49

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.332512

Charge, e:

 0

Chem-info

IUPAC name:

3-[(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

Drug info:

PubChemData

Smile

CC1(C2=CC=CC=C2[NH+]=C1/C=C/C3=CC=C(C=C3)O)C

DOS

IR

Vibrations