Geometry & MOs

Info

ID:

321761

PubChem CID:

126666950

Reduced:

ClF2O2N7C20H20 (1)

Stoich.:

AB2C2D7E20F20 (1)

Weight, g/mol:

481.167394

ΔHf, kcal/mol:

-82.83

Dipole, Da:

8.21

IP(EA), eV:

 -9.1(-1.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(2R,4S)-1-[4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonyl]-4-fluoropyrrolidin-2-yl]-5-fluorobenzonitrile

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

DOS

IR

Vibrations