Geometry & MOs

Info

ID:

317445

PubChem CID:

126637690

Reduced:

ClF3N4O4H20C24 (1)

Stoich.:

AB3C4D4E20F24 (1)

Weight, g/mol:

453.120382

ΔHf, kcal/mol:

-224.84

Dipole, Da:

5.77

IP(EA), eV:

 -9.46(-1.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]quinoxaline

Drug info:

PubChemData

Smile

CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=CC4=C3N=CN=C4Cl)COC5=CC6=C(C=C5)C=CC(=N6)C(F)(F)F)C

DOS

IR

Vibrations