Geometry & MOs

Info

ID:

312476

PubChem CID:

126605594

Reduced:

F3O3N7C38H44 (1)

Stoich.:

A3B3C7D38E44 (1)

Weight, g/mol:

478.16325

ΔHf, kcal/mol:

-201.67

Dipole, Da:

5.87

IP(EA), eV:

 -8.36(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxobutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

Drug info:

PubChemData

Smile

CC1CC(N(C1)C)C2=NC3=C(N2)C=CC4=C3C=CC(=C4)C5=C(C=C(C=C5)NC(=O)N6CCN(CC6)C7CCN(CC7)C(=O)C8CC8)OC(F)(F)F

DOS

IR

Vibrations