Geometry & MOs

Info

ID:

321193

PubChem CID:

126665166

Reduced:

F3O3N6H19C21 (1)

Stoich.:

A3B3C6D19E21 (1)

Weight, g/mol:

460.147073

ΔHf, kcal/mol:

-145.38

Dipole, Da:

9.25

IP(EA), eV:

 -9.18(-1.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations