Geometry & MOs

Info

ID:

328168

PubChem CID:

126692892

Reduced:

SF4N6C24H26 (1)

Stoich.:

AB4C6D24E26 (1)

Weight, g/mol:

421.188958

ΔHf, kcal/mol:

-88.9

Dipole, Da:

10.22

IP(EA), eV:

 -8.18(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1aR,6aS,6bS)-1-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,3,3a,4,5,6,6a,6b-octahydro-1aH-azirino[2,3-e]isoindole

Drug info:

PubChemData

Smile

C/C(=C/C(=S)N1C[C@H]2[C@@H](C3C2(C3)C1)NC4=NN5CCCC(C5=N4)C6=CC(=CC(=C6)F)C(F)(F)F)/N

DOS

IR

Vibrations