Geometry & MOs

Info

ID:

321772

PubChem CID:

126666962

Reduced:

ClF2O3N6H19C21 (1)

Stoich.:

AB2C3D6E19F21 (1)

Weight, g/mol:

476.178373

ΔHf, kcal/mol:

-111.31

Dipole, Da:

9.34

IP(EA), eV:

 -9.17(-1.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1[C@@H](CN([C@H]1C2=CC(=CC(=C2)Cl)F)C(=O)C3=C4C(=NN3)N=CN=C4N[C@@H]5C=C[C@H]([C@H]5O)O)F

DOS

IR

Vibrations