Geometry & MOs

Info

ID:

84363

PubChem CID:

49866027

Reduced:

O15C47H68 (1)

Stoich.:

A15B47C68 (1)

Weight, g/mol:

498.243104

ΔHf, kcal/mol:

-697.87

Dipole, Da:

5.2

IP(EA), eV:

 -9.35(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-[1-[4-[1-(4-fluorophenyl)benzimidazol-2-yl]-4-oxobutyl]piperidin-4-yl]phenyl]acetamide

Drug info:

PubChemData

Smile

C[C@H](CCC(=O)[C@@H](C)[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)OC(=O)C7=CC=C(C=C7)OC)O)OC(=O)C)CO

DOS

IR

Vibrations