Geometry & MOs

Info

ID:	446911
PubChem CID:	135278731
Reduced:	FSN2O4H23C25 (1)
Stoich.:	ABC2D4E23F25 (1)
Weight, g/mol:	400.145678
ΔH_f, kcal/mol:	-53.11
Dipole, Da:	6.41
IP(EA), eV:	-8.53(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(2-cyclohexyloxy-5-methylsulfonylphenyl)-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine

Drug info:

PubChemData

Smile

CCS(=O)(=O)C1=CC(=C(C=C1)OC2=C(C=C(C=C2)C3CC3)F)C4=C5C=CN=C5N(C(=C4)C)O

DOS

IR

Vibrations