Geometry & MOs

Info

ID:	446909
PubChem CID:	135278719
Reduced:	FON8C27H31 (1)
Stoich.:	ABC8D27E31 (1)
Weight, g/mol:	393.223869
ΔH_f, kcal/mol:	70.64
Dipole, Da:	2.37
IP(EA), eV:	-7.88(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-ethylcyclohexyl)-4-ethylsulfanyl-2-(6-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)aniline

Drug info:

PubChemData

Smile

CCN1CCN(CC1)/C(=C/C=C(/NC2=C(C(=NC=N2)OC3=C(C4=C(C=C3)N(C(=C4)C)C)F)C#N)\N=C)/C

DOS

IR

Vibrations