Geometry & MOs

Info

ID:

321192

PubChem CID:

126665165

Reduced:

F2O4N6C21H22 (1)

Stoich.:

A2B4C6D21E22 (1)

Weight, g/mol:

460.147073

ΔHf, kcal/mol:

-166.01

Dipole, Da:

7.26

IP(EA), eV:

 -9.1(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,4S)-2-(2,3-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=CC(=CC=C2)F)C(=O)C3=C4C(=NN3)N=CN=C4N[C@@H]5COC[C@H]([C@H]5O)O)F

DOS

IR

Vibrations