Geometry & MOs

Info

ID:	441629
PubChem CID:	135238017
Reduced:	O4N5H21C24 (1)
Stoich.:	A4B5C21D24 (1)
Weight, g/mol:	393.15896
ΔH_f, kcal/mol:	-11.39
Dipole, Da:	1.19
IP(EA), eV:	-8.8(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-[5-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-3-yl]-N-methylbut-2-enamide

Drug info:

PubChemData

Smile

COC1=NC=CC(=C1)C2=CNC3=C2C=C(C=N3)C4=CC(=C(N=C4)OC5COC5)NC(=O)C=C

DOS

IR

Vibrations