Geometry & MOs

Info

ID:

180593

PubChem CID:

76658787

Reduced:

N2O13C46H74 (1)

Stoich.:

A2B13C46D74 (1)

Weight, g/mol:

486.236385

ΔHf, kcal/mol:

-601.31

Dipole, Da:

6.86

IP(EA), eV:

 -9.15(0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(2,6-dimethylmorpholin-4-yl)-3,5-difluorophenyl]ethanone

Drug info:

PubChemData

Smile

CCC1C(C(C(C(=O)CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C4C(CC(O3)C)N(C(=NCC5=CC=CC=C5)O4)C)(C)OC)C)C)O)(C)O

DOS

IR

Vibrations