Geometry & MOs

Info

ID:	437851
PubChem CID:	135227190
Reduced:	SF2O3N4H18C23 (1)
Stoich.:	AB2C3D4E18F23 (1)
Weight, g/mol:	396.150764
ΔH_f, kcal/mol:	-76.97
Dipole, Da:	8.06
IP(EA), eV:	-8.7(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-ethylsulfanyl-2-(4-oxocyclohexyl)oxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

Drug info:

PubChemData

Smile

CN1C=C(C2=C(C1=O)NC=C2)C3=C(C=CC(=C3)CS(=NC#N)(=O)C)OC4=C(C=C(C=C4)F)F

DOS

IR

Vibrations