Geometry & MOs

Info

ID:

321753

PubChem CID:

126666939

Reduced:

F2O3N6C21H22 (1)

Stoich.:

A2B3C6D21E22 (1)

Weight, g/mol:

445.167394

ΔHf, kcal/mol:

-130.36

Dipole, Da:

5.86

IP(EA), eV:

 -8.95(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-4-fluoro-2-(5-fluoropyridin-3-yl)pyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

C1C[C@@H](N(C1)C(=O)C2=C3C(=NN2)N=CN=C3N[C@H]4CC[C@@H]([C@@H]4O)O)C5=C(C=CC(=C5)F)F

DOS

IR

Vibrations