Geometry & MOs

Info

ID:

321827

PubChem CID:

126667032

Reduced:

ClFO3N6C19H20 (1)

Stoich.:

ABC3D6E19F20 (1)

Weight, g/mol:

522.163866

ΔHf, kcal/mol:

-89.53

Dipole, Da:

7.68

IP(EA), eV:

 -9.01(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,4S)-2-[3-(difluoromethoxy)-5-fluorophenyl]-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

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

DOS

IR

Vibrations