Geometry & MOs

Info

ID:

321838

PubChem CID:

126667061

Reduced:

FON2C7H7 (3)

Stoich.:

ABC2D7E7 (3)

Weight, g/mol:

462.162723

ΔHf, kcal/mol:

-177.41

Dipole, Da:

4.89

IP(EA), eV:

 -9.28(-1.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C[C@H]([C@H]([C@@H]1NC2=NC=NC3=NNC(=C32)C(=O)N4C[C@H](C[C@@H]4C5=CC(=CC(=C5)F)F)F)O)O

DOS

IR

Vibrations