Geometry & MOs

Info

ID:	441631
PubChem CID:	135238021
Reduced:	FO3N6C28H29 (1)
Stoich.:	AB3C6D28E29 (1)
Weight, g/mol:	394.154209
ΔH_f, kcal/mol:	-52.93
Dipole, Da:	6.19
IP(EA), eV:	-8.95(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[5-[3-(2-cyanopyridin-4-yl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]pyridin-3-yl]-N-methylprop-2-enamide

Drug info:

PubChemData

Smile

CC(N1C=C(C2=C1N=CC(=C2)C3=CC(=CN=C3)N(C)C(=O)/C=C/CN(C)C)C4=CC(=NC=C4)F)OC(=O)C

DOS

IR

Vibrations