Geometry & MOs

Info

ID:

228979

PubChem CID:

87566630

Reduced:

ClFN2O2S2C24H28 (1)

Stoich.:

ABC2D2E2F24G28 (1)

Weight, g/mol:

518.230935

ΔHf, kcal/mol:

-76.64

Dipole, Da:

6.63

IP(EA), eV:

 -9.14(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-[(3Z)-5-phenyl-3-(2-pyrazol-4-ylideneethylidene)-1,2-dihydropyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride

Drug info:

PubChemData

Smile

CC(C)C(=O)SC\1CCN(C/C1=C\C2=NSC=C2)C(C3=CC=CC=C3F)C(=O)C4CC4.Cl

DOS

IR

Vibrations