Geometry & MOs

Info

ID:

321752

PubChem CID:

126666938

Reduced:

F2O3N6C21H22 (1)

Stoich.:

A2B3C6D21E22 (1)

Weight, g/mol:

444.172145

ΔHf, kcal/mol:

-130.14

Dipole, Da:

7.13

IP(EA), eV:

 -9.04(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[4-[[(1S,2R,3S)-2,3-dihydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone

Drug info:

PubChemData

Smile

C1C[C@@H](N(C1)C(=O)C2=C3C(=NN2)N=CN=C3N[C@@H]4CC[C@H]([C@H]4O)O)C5=C(C=CC(=C5)F)F

DOS

IR

Vibrations