Geometry & MOs

Info

ID:

304693

PubChem CID:

124766064

Reduced:

ClN4O5C25H27 (1)

Stoich.:

AB4C5D25E27 (1)

Weight, g/mol:

496.262046

ΔHf, kcal/mol:

-107.79

Dipole, Da:

10.42

IP(EA), eV:

 -9.3(-0.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[1-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]ethanone

Drug info:

PubChemData

Smile

CC1=CC(=NO1)NC(=O)[C@@H]2[C@H]3C=C[C@]4([C@H]2C(=O)N([C@@H]4C(=O)NC(C)(C)C)C5=C(C(=CC=C5)Cl)C)O3

DOS

IR

Vibrations