Geometry & MOs

Info

ID:

321828

PubChem CID:

126667050

Reduced:

F4O4N6H22C23 (1)

Stoich.:

A4B4C6D22E23 (1)

Weight, g/mol:

488.179516

ΔHf, kcal/mol:

-250.54

Dipole, Da:

5.33

IP(EA), eV:

 -9.16(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[[5-fluoro-2-(trifluoromethoxy)cyclohexen-1-yl]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)F)OC(F)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