Geometry & MOs

Info

ID:

321746

PubChem CID:

126666926

Reduced:

O3F4N6C22H24 (1)

Stoich.:

A3B4C6D22E24 (1)

Weight, g/mol:

492.148823

ΔHf, kcal/mol:

-234.38

Dipole, Da:

7.77

IP(EA), eV:

 -9.08(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C[C@H]([C@@H]([C@@H](C1)O)O)NC2=NC=NC3=NNC(=C32)C(=O)N4C[C@H](C[C@@H]4C5CC(=CC(=C5F)F)F)F

DOS

IR

Vibrations