Geometry & MOs

Info

ID:

390619

PubChem CID:

135000031

Reduced:

N2Se2O4H17C21 (1)

Stoich.:

A2B2C4D17E21 (1)

Weight, g/mol:

645.94273

ΔHf, kcal/mol:

-61.87

Dipole, Da:

3.8

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.171717

Charge, e:

 0

Chem-info

IUPAC name:

hydrogen sulfate;methyl 2-[(2Z)-2-[(E)-3-[3-(2-methoxy-2-oxoethyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]acetate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)N(/C(=C\C=C\C3=[N+](C4=CC=CC=C4[Se]3)CC(=O)O)/[Se]2)CC(=O)O

DOS

IR

Vibrations