Geometry & MOs

Info

ID:

242678

PubChem CID:

98457897

Reduced:

N3O6C29H39 (1)

Stoich.:

A3B6C29D39 (1)

Weight, g/mol:

529.322832

ΔHf, kcal/mol:

-205.94

Dipole, Da:

1.5

IP(EA), eV:

 -8.43(-0.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4,4-difluoro-N-[(1S)-3-[(1S,5S)-3-[3-(hydroxymethyl)-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide

Drug info:

PubChemData

Smile

C[C@H]1CCC[C@H]([C@H]1C)NC(=O)[C@H]2[C@]34C=C[C@H](O3)[C@@H]([C@H]4C(=O)N2CCCOC)C(=O)NC5=CC=C(C=C5)OC

DOS

IR

Vibrations