Geometry & MOs

Info

ID:

80349

PubChem CID:

49834106

Reduced:

N7O13C26H53 (1)

Stoich.:

A7B13C26D53 (1)

Weight, g/mol:

564.226524

ΔHf, kcal/mol:

-609.94

Dipole, Da:

9.37

IP(EA), eV:

 -8.96(0.15)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

3-chloro-4-[4-[4-[(1,1-dimethylpiperidin-1-ium-4-yl)oxycarbonylamino]-3-phenylphenyl]butanoylamino]benzoic acid

Drug info:

PubChemData

Smile

C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)NCC(CCN)O)N

DOS

IR

Vibrations