Geometry & MOs

Info

ID:

80305

PubChem CID:

49833924

Reduced:

N7O12C28H53 (1)

Stoich.:

A7B12C28D53 (1)

Weight, g/mol:

679.13547

ΔHf, kcal/mol:

-537.57

Dipole, Da:

3.38

IP(EA), eV:

 -9.43(0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[3-[4-[(1,1-dimethylpiperidin-1-ium-4-yl)oxycarbonylamino]-3-phenylphenyl]propanoylamino]-2,5-difluorobenzoate;hydroiodide

Drug info:

PubChemData

Smile

C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)C2(CC(C2)N)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CN)O)O)NCC5CC(C5)N)N

DOS

IR

Vibrations