Geometry & MOs

Info

ID:

321775

PubChem CID:

126666966

Reduced:

O3F5N6H19C21 (1)

Stoich.:

A3B5C6D19E21 (1)

Weight, g/mol:

496.164615

ΔHf, kcal/mol:

-276.42

Dipole, Da:

8.03

IP(EA), eV:

 -9.26(-1.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[[(2S)-3,3-difluoro-2-hydroxycyclohexyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-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]5CC([C@H]([C@H]5O)O)(F)F)F

DOS

IR

Vibrations