Geometry & MOs

Info

ID:

66891

PubChem CID:

46505467

Reduced:

SN5O6C31H39 (1)

Stoich.:

AB5C6D31E39 (1)

Weight, g/mol:

581.267191

ΔHf, kcal/mol:

-201.27

Dipole, Da:

8.89

IP(EA), eV:

 -8.75(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 4-[3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC=C(C=C1)NC(=O)CC2C(=O)N(C(=S)N2CCCN3CCN(CC3)C)C4=CC=C(C=C4)C(=O)OCC

DOS

IR

Vibrations