Geometry & MOs

Info

ID:

442643

PubChem CID:

135253532

Reduced:

ON3H27C43 (1)

Stoich.:

AB3C27D43 (1)

Weight, g/mol:

424.226312

ΔHf, kcal/mol:

186.12

Dipole, Da:

1.11

IP(EA), eV:

 -8.67(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-4-(dimethylamino)-N-[3-methyl-5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CC=C(C=C3)C4=CC5=C(C=C4)C6=C(C=C5)C=CC7=C6N=C(O7)C8=CC=CC=C8)C9=CC=CC=C9

DOS

IR

Vibrations