Geometry & MOs

Info

ID:

79565

PubChem CID:

49829524

Reduced:

FSN3O5H16C21 (1)

Stoich.:

ABC3D5E16F21 (1)

Weight, g/mol:

441.275333

ΔHf, kcal/mol:

-167.49

Dipole, Da:

7.35

IP(EA), eV:

 -9.18(-1.74)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(5R,8aR)-3-[[4-(4-methoxyphenyl)piperazin-1-ium-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

COC(=O)C(C(=C1C(=O)NC(=S)NC1=O)NC2=CC=CC=C2C(=O)C3=CC=CC=C3)F

DOS

IR

Vibrations