Geometry & MOs

Info

ID:

321877

PubChem CID:

126667158

Reduced:

ClF2O3N6C21H21 (1)

Stoich.:

AB2C3D6E21F21 (1)

Weight, g/mol:

478.133173

ΔHf, kcal/mol:

-133.79

Dipole, Da:

8.37

IP(EA), eV:

 -9.1(-1.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,4S)-2-(5-chloro-2-fluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone

Drug info:

PubChemData

Smile

C1COC[C@H]([C@@H]1NC2=NC=NC3=NNC(=C32)C(=O)N4C[C@H](CC4C5=CC(=CC(=C5)Cl)F)F)O

DOS

IR

Vibrations