Geometry & MOs

Info

ID:

432801

PubChem CID:

135172938

Reduced:

F2O7N9C47H59 (1)

Stoich.:

A2B7C9D47E59 (1)

Weight, g/mol:

406.175339

ΔHf, kcal/mol:

-345.51

Dipole, Da:

2.2

IP(EA), eV:

 -8.84(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]anilino]-4-oxobutanoate

Drug info:

PubChemData

Smile

CC(C(=O)N(C)C(C)C(=O)N[C@@H](CC(=O)N)C(=O)NC(CCN(C(C1=CC(=CN1CC2=CC=CC=C2)C3=C(C=CC(=C3)F)F)C(C)(C)C)C(=O)C)C(=O)NC)NC(=O)CC4=CC=NC=C4

DOS

IR

Vibrations