Geometry & MOs

Info

ID:

411678

PubChem CID:

135084512

Reduced:

PO3F12H16C36 (1)

Stoich.:

AB3C12D16E36 (1)

Weight, g/mol:

456.077324

ΔHf, kcal/mol:

-644.51

Dipole, Da:

9.41

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.699039

Charge, e:

 0

Chem-info

IUPAC name:

(3aR,8bS)-2-[6-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]pyridin-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole;copper

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=C(C3=C2C4=C(C(=CC5=CC=CC=C54)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F)O[P+](=O)O3)C7=CC(=CC(=C7)C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations