Geometry & MOs

Info

ID:

315164

PubChem CID:

126624734

Reduced:

SO4N9C33H39 (1)

Stoich.:

AB4C9D33E39 (1)

Weight, g/mol:

581.199837

ΔHf, kcal/mol:

-6.71

Dipole, Da:

6.07

IP(EA), eV:

 -8.66(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[[4-[4-[[(1Z,3E)-3-cyano-1-(methylideneamino)penta-1,3-dienyl]carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate

Drug info:

PubChemData

Smile

CN1CCC2=C(C1)N=C(S2)NC(=O)C3=CC=C(C=C3)OC4=C5C(=NC=C4)NN=C5N[C@@H]6CCC(NC6)OC(=O)/C=C/CN(C)C7CC7

DOS

IR

Vibrations