Geometry & MOs

Info

ID:

337247

PubChem CID:

127256812

Reduced:

ClIN2S2O4H24C25 (1)

Stoich.:

ABC2D2E4F24G25 (1)

Weight, g/mol:

515.086602

ΔHf, kcal/mol:

-118.55

Dipole, Da:

10.02

IP(EA), eV:

 -8.26(-1.61)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

3-[(2E)-2-[(2E)-2-[[3-(2-carboxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzothiazol-3-yl]propanoic acid

Drug info:

PubChemData

Smile

CC/C(=C\C1=[N+](C2=CC=CC=C2S1)CCC(=O)O)/C=C/3\N(C4=C(S3)C=CC(=C4)Cl)CCC(=O)O.[I-]

DOS

IR

Vibrations