Geometry & MOs

Info

ID:

321762

PubChem CID:

126666951

Reduced:

F2O3N7H21C23 (1)

Stoich.:

A2B3C7D21E23 (1)

Weight, g/mol:

400.165917

ΔHf, kcal/mol:

-69.28

Dipole, Da:

7.6

IP(EA), eV:

 -9.22(-1.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(3-fluorophenyl)methyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

Drug info:

PubChemData

Smile

C1[C@@H](CN([C@H]1C2=CC(=CC(=C2)C#N)F)C(=O)C3=C4C(=NN3)N=CN=C4N[C@@H]5[C@H]6C[C@H]6[C@H]([C@H]5O)O)F

DOS

IR

Vibrations