Geometry & MOs

Info

ID:

66930

PubChem CID:

46505543

Reduced:

FSO3N5C32H36 (1)

Stoich.:

ABC3D5E32F36 (1)

Weight, g/mol:

643.282841

ΔHf, kcal/mol:

-76.74

Dipole, Da:

4.07

IP(EA), eV:

 -8.64(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 4-[3-[3-(4-benzylpiperazin-1-yl)propyl]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)NC(=O)CC2C(=O)N(C(=S)N2CCCN3CCN(CC3)CC4=CC=CC=C4)C5=CC=C(C=C5)F

DOS

IR

Vibrations