Geometry & MOs

Info

ID:

66966

PubChem CID:

46505605

Reduced:

ClSO3N5C33H38 (1)

Stoich.:

ABC3D5E33F38 (1)

Weight, g/mol:

671.277755

ΔHf, kcal/mol:

-49.81

Dipole, Da:

4.94

IP(EA), eV:

 -8.38(-0.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 4-[[2-[1-(4-ethoxycarbonylphenyl)-5-oxo-3-[3-(4-phenylpiperazin-1-yl)propyl]-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

Drug info:

PubChemData

Smile

CCCOC1=CC=C(C=C1)NC(=O)CC2C(=O)N(C(=S)N2CCCN3CCN(CC3)C4=CC=CC=C4)C5=CC(=CC=C5)Cl

DOS

IR

Vibrations