Geometry & MOs

Info

ID:

412128

PubChem CID:

135085002

Reduced:

ON2F12H31C37 (1)

Stoich.:

AB2C12D31E37 (1)

Weight, g/mol:

576.229204

ΔHf, kcal/mol:

-568.08

Dipole, Da:

3.43

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.235733

Charge, e:

 0

Chem-info

IUPAC name:

4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]quinolin-6-ol

Drug info:

PubChemData

Smile

C=CC1C[N+]2(CCC1CC2[C@H](C3=CC=NC4=CC=CC=C34)OCC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)CC6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations