Geometry & MOs

Info

ID:

321771

PubChem CID:

126666961

Reduced:

F2O4N7C21H23 (1)

Stoich.:

A2B4C7D21E23 (1)

Weight, g/mol:

476.117523

ΔHf, kcal/mol:

-154.66

Dipole, Da:

3.92

IP(EA), eV:

 -9.06(-1.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,4S)-2-(3-chloro-5-fluorophenyl)-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

COC1=C(C=C(C=N1)F)[C@H]2C[C@@H](CN2C(=O)C3=C4C(=NN3)N=CN=C4N[C@@H]5CCOC[C@H]5O)F

DOS

IR

Vibrations