Geometry & MOs

Info

ID:

326170

PubChem CID:

126686877

Reduced:

ClFO3N6C25H28 (1)

Stoich.:

ABC3D6E25F28 (1)

Weight, g/mol:

434.16333

ΔHf, kcal/mol:

-58.62

Dipole, Da:

6.02

IP(EA), eV:

 -7.92(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3R)-3-[[(2Z)-2-(5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-ylidene)-5-fluoro-3,4-dihydro-1H-pyrimidin-6-yl]amino]pyrrolidin-1-yl]-(oxolan-3-yl)methanone

Drug info:

PubChemData

Smile

COC1=CC=CC=C1OC(=O)N2CCC[C@@H](C2)CNC3=C(CN/C(=C\4/C=NC5C4=CC(=CN5)Cl)/N3)F

DOS

IR

Vibrations