Geometry & MOs

Info

ID:

321759

PubChem CID:

126666948

Reduced:

F2O2N7H21C22 (1)

Stoich.:

A2B2C7D21E22 (1)

Weight, g/mol:

454.137651

ΔHf, kcal/mol:

-53.35

Dipole, Da:

9.48

IP(EA), eV:

 -9.09(-1.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

Drug info:

PubChemData

Smile

C1C[C@H]([C@@H](C1)O)NC2=NC=NC3=NNC(=C32)C(=O)N4C[C@H](C[C@@H]4C5=C(C=CC(=C5)F)F)C#N

DOS

IR

Vibrations