Geometry & MOs

Info

ID:

329257

PubChem CID:

126733326

Reduced:

NO6C34H47 (1)

Stoich.:

AB6C34D47 (1)

Weight, g/mol:

386.093678

ΔHf, kcal/mol:

-202.76

Dipole, Da:

9.79

IP(EA), eV:

 -9.56(-1.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-(2,2-difluoroethylamino)sulfanylethyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine

Drug info:

PubChemData

Smile

C[C@@]12CC[C@]3(CCC(C[C@@H]3C1C(=O)C=C4[C@]2(CCC5[C@@]4(C=C(C(=O)[C@@]5(C)COCOC)C#N)C)C)(C)C)C(=O)OC

DOS

IR

Vibrations