Geometry & MOs

Info

ID:

321763

PubChem CID:

126666952

Reduced:

FO3N6C19H21 (1)

Stoich.:

AB3C6D19E21 (1)

Weight, g/mol:

492.148823

ΔHf, kcal/mol:

-80.34

Dipole, Da:

9.15

IP(EA), eV:

 -8.93(-1.16)

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,2S,3R)-2,3-dihydroxycyclohexyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone

Drug info:

PubChemData

Smile

CN(CC1=CC(=CC=C1)F)C(=O)C2=C3C(=NN2)N=CN=C3N[C@@H]4CC[C@H]([C@H]4O)O

DOS

IR

Vibrations