Geometry & MOs

Info

ID:

223822

PubChem CID:

85335622

Reduced:

ClO4C36H53 (1)

Stoich.:

AB4C36D53 (1)

Weight, g/mol:

587.233109

ΔHf, kcal/mol:

-194.62

Dipole, Da:

4.36

IP(EA), eV:

 -8.95(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-[(5-oxo-1,2,4-triazolidin-3-yl)methyl]-5-(4-propan-2-ylphenyl)piperazin-2-one

Drug info:

PubChemData

Smile

CCC(C)C(=O)C12C(=O)C(CC(C1(C)CCC=C(C)C)CC=C(C)C)(C(=O)C(C2=O)(CC=C(C)C)Cl)CC=C(C)C

DOS

IR

Vibrations