Geometry & MOs

Info

ID:	437845
PubChem CID:	135227131
Reduced:	FIO2S2N3C19H19 (1)
Stoich.:	ABC2D2E3F19G19 (1)
Weight, g/mol:	412.182064
ΔH_f, kcal/mol:	-29.97
Dipole, Da:	4.72
IP(EA), eV:	-8.73(-2.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-(4,4-dimethylcyclohexyl)oxy-5-methylsulfinylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

Drug info:

PubChemData

Smile

CN1C=C(C2=C(C1=O)N(C=C2)SI)C3=C(C=CC(=C3)S(=N)(=O)C4CCCC4)F

DOS

IR

Vibrations