Geometry & MOs

Info

ID:

321797

PubChem CID:

126666990

Reduced:

F2O2N7H21C22 (1)

Stoich.:

A2B2C7D21E22 (1)

Weight, g/mol:

456.172145

ΔHf, kcal/mol:

-56.31

Dipole, Da:

8.59

IP(EA), eV:

 -9.14(-1.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]methanone

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=CC(=CC(=C5)C#N)F)F

DOS

IR

Vibrations