Geometry & MOs

Info

ID:

321760

PubChem CID:

126666949

Reduced:

O3F4N6H18C19 (1)

Stoich.:

A3B4C6D18E19 (1)

Weight, g/mol:

463.133507

ΔHf, kcal/mol:

-233.29

Dipole, Da:

3.21

IP(EA), eV:

 -9.44(-1.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1COC[C@H]([C@@H]1O)NC2=NC=NC3=NNC(=C32)C(=O)NCC4=C(C=CC(=C4)F)C(F)(F)F

DOS

IR

Vibrations