Geometry & MOs

Info

ID:

124581

PubChem CID:

50888118

Reduced:

N4O6H20C27 (1)

Stoich.:

A4B6C20D27 (1)

Weight, g/mol:

656.211843

ΔHf, kcal/mol:

-70.6

Dipole, Da:

4.58

IP(EA), eV:

 -9.07(-1.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid

Drug info:

PubChemData

Smile

CC1=NN(C2=C1C(C(=C(O2)N)C#N)C3=CC=C(O3)C4=CC(=CC=C4)C(=O)OC)C5=CC=CC(=C5)C(=O)O

DOS

IR

Vibrations