Geometry & MOs

Info

ID:

321227

PubChem CID:

126665396

Reduced:

F4O4N6H18C19 (1)

Stoich.:

A4B4C6D18E19 (1)

Weight, g/mol:

474.162723

ΔHf, kcal/mol:

-283.32

Dipole, Da:

6.48

IP(EA), eV:

 -9.04(-1.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]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)NCC4=C(C=CC(=C4)F)OC(F)(F)F)O)O

DOS

IR

Vibrations