Geometry & MOs

Info

ID:

321749

PubChem CID:

126666934

Reduced:

ClFO3N7C19H19 (1)

Stoich.:

ABC3D7E19F19 (1)

Weight, g/mol:

442.156495

ΔHf, kcal/mol:

-43.86

Dipole, Da:

8.01

IP(EA), eV:

 -9.08(-1.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[[(1R,4R,5S)-4,5-dihydroxycyclopent-2-en-1-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

CN(CC1=C(N=CC(=C1)F)Cl)C(=O)C2=C3C(=NN2)N=CN=C3N[C@@H]4[C@H]5C[C@H]5[C@H]([C@H]4O)O

DOS

IR

Vibrations