Geometry & MOs

Info

ID:	446941
PubChem CID:	135279013
Reduced:	ClN2O2C23H27 (1)
Stoich.:	AB2C2D23E27 (1)
Weight, g/mol:	416.143273
ΔH_f, kcal/mol:	-21.94
Dipole, Da:	7.58
IP(EA), eV:	-9.44(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-[4-ethylsulfanyl-2-(7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)phenoxy]benzonitrile

Drug info:

PubChemData

Smile

C/C=C(\C=C/C=C)/C(=O)NC1C(C(C1(C)C)OC2=CC(=C(C=C2)C#N)Cl)(C)C

DOS

IR

Vibrations