Geometry & MOs

Info

ID:	446915
PubChem CID:	135278757
Reduced:	SN3O3C24H31 (1)
Stoich.:	AB3C3D24E31 (1)
Weight, g/mol:	456.208279
ΔH_f, kcal/mol:	-51.6
Dipole, Da:	10.93
IP(EA), eV:	-8.52(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-hydroxy-6-methyl-4-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-methylsulfonylphenyl]pyrrolo[2,3-b]pyridine

Drug info:

PubChemData

Smile

CCCC1CCC(CC1)NC2=C(C=C(C=C2)S(=O)(=O)C)C3=C4C=CN=C4N(C(=C3)C)O

DOS

IR

Vibrations