Geometry & MOs

Info

ID:

432599

PubChem CID:

135172733

Reduced:

FN5O8C41H66 (1)

Stoich.:

AB5C8D41E66 (1)

Weight, g/mol:

485.192626

ΔHf, kcal/mol:

-421.22

Dipole, Da:

8.07

IP(EA), eV:

 -8.89(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1[C@@H](CC2C1C2C)[C@@H]([C@@H](C)C(=O)N[C@@H](CC3=CC=CC=C3F)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC

DOS

IR

Vibrations