Geometry & MOs

Info

ID:

132899

PubChem CID:

51443318

Reduced:

ClON4H12C16 (1)

Stoich.:

ABC4D12E16 (1)

Weight, g/mol:

440.267508

ΔHf, kcal/mol:

93.16

Dipole, Da:

3.89

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.857577

Charge, e:

 0

Chem-info

IUPAC name:

(3S,3aR,4aS,5R,8aR,9aR)-3-[[4-(3-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

C1=CC=C(C=C1)NC2=NC(=C(N=N2)CC3=CC=C(C=C3)Cl)[O-]

DOS

IR

Vibrations