Geometry & MOs

Info

ID:

178128

PubChem CID:

76281832

Reduced:

O16C43H68 (1)

Stoich.:

A16B43C68 (1)

Weight, g/mol:

420.193709

ΔHf, kcal/mol:

-772.14

Dipole, Da:

7.64

IP(EA), eV:

 -9.17(0.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-fluoro-1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazole

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O)O)O)C)C)C2[C@]1(C)O)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O

DOS

IR

Vibrations