Geometry & MOs

Info

ID:

222842

PubChem CID:

85332708

Reduced:

F3N3O3C31H36 (1)

Stoich.:

A3B3C3D31E36 (1)

Weight, g/mol:

555.270877

ΔHf, kcal/mol:

-202.32

Dipole, Da:

5.81

IP(EA), eV:

 -8.87(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4a-benzyl-7-[[5-(1-methylpiperidin-3-yl)-1,2,4-oxadiazol-3-yl]methoxy]-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol

Drug info:

PubChemData

Smile

C1CCN(CC1)CC2=NC(=NO2)COC3=CC4=C(C=C3)C5(CCC(CC5CC4)(C(F)(F)F)O)CC6=CC=CC=C6

DOS

IR

Vibrations