Geometry & MOs

Info

ID:

445418

PubChem CID:

135266933

Reduced:

ClO4F6N7H38C40 (1)

Stoich.:

AB4C6D7E38F40 (1)

Weight, g/mol:

464.202382

ΔHf, kcal/mol:

-289.61

Dipole, Da:

5.76

IP(EA), eV:

 -8.4(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(6-imino-1,2-dimethylpyridin-3-yl)pyridin-2-yl]ethyl]formamide

Drug info:

PubChemData

Smile

CC(C)(C#CC1=NC(=C(C=C1)C2=C3C(=C(C=C2)Cl)C(=NN3C)NC(=O)COC)[C@H](CC4=CC(=CC(=C4)F)F)NC(=O)CN=C5/C(=C(/C(F)F)\N)/[C@H]6CC[C@H]6C5(F)F)O

DOS

IR

Vibrations