Geometry & MOs

Info

ID:

321361

PubChem CID:

126665876

Reduced:

ClN3O4H22C24 (1)

Stoich.:

AB3C4D22E24 (1)

Weight, g/mol:

507.163057

ΔHf, kcal/mol:

-11.58

Dipole, Da:

2.25

IP(EA), eV:

 -8.45(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(5-phenylpyridin-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,5-dihydropyrazol-4-yl]propanenitrile;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

C[C@@H](C1=CC=C(C=C1)Cl)N2C(=O)C3=C(C(=N2)C4=C(C=CC(=C4)OC)OC)ON=C3C5CC5

DOS

IR

Vibrations