Geometry & MOs

Info

ID:

66944

PubChem CID:

46505567

Reduced:

SN5O5C36H43 (1)

Stoich.:

AB5C5D36E43 (1)

Weight, g/mol:

647.233304

ΔHf, kcal/mol:

-132.82

Dipole, Da:

2.58

IP(EA), eV:

 -8.36(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)N2C(=O)C(N(C2=S)CCCN3CCN(CC3)CC4=CC=CC=C4)CC(=O)NC5=CC=C(C=C5)C(=O)OCC

DOS

IR

Vibrations