Geometry & MOs

Info

ID:

66951

PubChem CID:

46505582

Reduced:

ClSO3N5C31H34 (1)

Stoich.:

ABC3D5E31F34 (1)

Weight, g/mol:

629.267191

ΔHf, kcal/mol:

-33.63

Dipole, Da:

7.04

IP(EA), eV:

 -8.27(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations