Geometry & MOs

Info

ID:

79566

PubChem CID:

49829528

Reduced:

N2O4C26H37 (1)

Stoich.:

A2B4C26D37 (1)

Weight, g/mol:

440.267508

ΔHf, kcal/mol:

-109.73

Dipole, Da:

5.32

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.757878

Charge, e:

 0

Chem-info

IUPAC name:

(5R,8aR)-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

Drug info:

PubChemData

Smile

C[C@]12CCC[C@@]3(C1CC4C(C2)OC(=O)C4C[NH+]5CCN(CC5)C6=CC=C(C=C6)OC)CO3

DOS

IR

Vibrations