Geometry & MOs

Info

ID:	437776
PubChem CID:	135227005
Reduced:	SF2O2N3H23C24 (1)
Stoich.:	AB2C2D3E23F24 (1)
Weight, g/mol:	412.182064
ΔH_f, kcal/mol:	-100.8
Dipole, Da:	5.61
IP(EA), eV:	-8.48(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-(4-hydroxycyclohexyl)oxy-5-propan-2-ylsulfanylphenyl]-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)SC4(CC4)C#N)OC5CCC(CC5)(F)F

DOS

IR

Vibrations