Geometry & MOs

Info

ID:

321757

PubChem CID:

126666946

Reduced:

O2F5N6H19C21 (1)

Stoich.:

A2B5C6D19E21 (1)

Weight, g/mol:

448.16706

ΔHf, kcal/mol:

-226.38

Dipole, Da:

6.39

IP(EA), eV:

 -9.25(-1.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(3,5-difluoro-2-methoxyphenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

Drug info:

PubChemData

Smile

C1[C@H](C[C@H]([C@@H]1NC2=NC=NC3=NNC(=C32)C(=O)N4C[C@H](C[C@@H]4C5=C(C(=CC(=C5)F)F)F)F)O)F

DOS

IR

Vibrations