Geometry & MOs

Info

ID:

66967

PubChem CID:

46505609

Reduced:

SN5O6C36H41 (1)

Stoich.:

AB5C6D36E41 (1)

Weight, g/mol:

629.267191

ΔHf, kcal/mol:

-172.27

Dipole, Da:

2.92

IP(EA), eV:

 -8.18(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC=C(C=C1)NC(=O)CC2C(=O)N(C(=S)N2CCCN3CCN(CC3)C4=CC=CC=C4)C5=CC=C(C=C5)C(=O)OCC

DOS

IR

Vibrations