Geometry & MOs

Info

ID:

232972

PubChem CID:

87577838

Reduced:

ClF2O2N3H6C13 (1)

Stoich.:

AB2C2D3E6F13 (1)

Weight, g/mol:

444.204052

ΔHf, kcal/mol:

-79.25

Dipole, Da:

10.17

IP(EA), eV:

 -10.21(-1.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(5R)-2-amino-4-chloro-7-[(4-ethyl-3,5-dimethylpyridin-2-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone

Drug info:

PubChemData

Smile

C1=CC(=C(C(=C1)F)C2=CN3C(=C(C=N3)C(=O)O)N=C2Cl)F

DOS

IR

Vibrations