Geometry & MOs

Info

ID:	48348
PubChem CID:	10539078
Reduced:	NSO2H11C14 (1)
Stoich.:	ABC2D11E14 (1)
Weight, g/mol:	257.141579
ΔH_f, kcal/mol:	-37.87
Dipole, Da:	2.11
IP(EA), eV:	-9.12(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,4S,6R)-6-(hydroxymethyl)-3-(2-phenylethynyl)-1-azabicyclo[2.2.2]octan-3-ol

Drug info:

PubChemData

Smile

C1CC(=O)N2C1C(=O)C3=C(C2)SC4=CC=CC=C43

DOS

IR

Vibrations