Geometry & MOs

Info

ID:

432827

PubChem CID:

135172964

Reduced:

FSN7O11C50H80 (1)

Stoich.:

ABC7D11E50F80 (1)

Weight, g/mol:

480.172832

ΔHf, kcal/mol:

-584.99

Dipole, Da:

9.31

IP(EA), eV:

 -8.96(-0.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[1-[2-(3-chloro-4-fluoro-N-methylanilino)acetyl]piperidin-4-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2F)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN3C(=O)CC(C3=O)SCN

DOS

IR

Vibrations