Geometry & MOs

Info

ID:

317411

PubChem CID:

126637377

Reduced:

ClF2O2N6H23C28 (1)

Stoich.:

AB2C2D6E23F28 (1)

Weight, g/mol:

496.151348

ΔHf, kcal/mol:

-45.55

Dipole, Da:

2.76

IP(EA), eV:

 -9.36(-1.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-[[(3aR,4R,6R)-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]-2-(methoxymethyl)quinoline

Drug info:

PubChemData

Smile

CC1CCC[C@@H](C2=NC=CC(=C2)C3=C(C=NN3C(F)F)NC1=O)N4C=CC(=CC4=O)C5=C(C=CC(=C5)Cl)C#N

DOS

IR

Vibrations