Geometry & MOs

Info

ID:	337246
PubChem CID:	127256811
Reduced:	BrNF3O4H9C16 (1)
Stoich.:	ABC3D4E9F16 (1)
Weight, g/mol:	641.99107
ΔH_f, kcal/mol:	-193.25
Dipole, Da:	6.39
IP(EA), eV:	-10.15(-1.72)
Spin(S_z, S²):	None, None
Charge, e:	0

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;iodide

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1=CC=C(C(=C1)/C=C(\C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-])/C(=O)O)Br

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1=CC=C(C(=C1)/C=C(\C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-])/C(=O)O)Br

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):