Geometry & MOs

Info

ID:

132365

PubChem CID:

51349604

Reduced:

NSC12O13H23 (1)

Stoich.:

ABC12D13E23 (1)

Weight, g/mol:

563.242021

ΔHf, kcal/mol:

-563.14

Dipole, Da:

5.41

IP(EA), eV:

 -10.4(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (Z)-4-cyano-5-[1-(2-ethoxy-2-oxoethyl)-5-methyl-3-oxo-2-phenylpyrazol-4-yl]-5,5-diphenylpent-2-enoate

Drug info:

PubChemData

Smile

C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)N)O)O)O)O

DOS

IR

Vibrations