Geometry & MOs

Info

ID:

326292

PubChem CID:

126687287

Reduced:

ClFO3N6C21H24 (1)

Stoich.:

ABC3D6E21F24 (1)

Weight, g/mol:

404.172752

ΔHf, kcal/mol:

-91.39

Dipole, Da:

4.36

IP(EA), eV:

 -8.31(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(3S)-3-[[(2Z)-2-(5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-ylidene)-5-ethyl-3,4-dihydro-1H-pyrimidin-6-yl]amino]pyrrolidin-1-yl]-2-hydroxyethanone

Drug info:

PubChemData

Smile

C1CN(C[C@H]1NC2=NC(=NC=C2F)C3=CNC4C3=CC(=CN4)Cl)C(=O)OCC5CCOC5

DOS

IR

Vibrations