Geometry & MOs

Info

ID:	29108
PubChem CID:	831661
Reduced:	NSO5C12H13 (1)
Stoich.:	ABC5D12E13 (1)
Weight, g/mol:	243.162314
ΔH_f, kcal/mol:	-182.82
Dipole, Da:	3.85
IP(EA), eV:	-9.11(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-(3,4-dimethylphenyl)-2-methylidene-1-azabicyclo[2.2.2]octan-3-ol

Drug info:

PubChemData

Smile

CCC1=CC(=C(S1)NC(=O)C=CC(=O)O)C(=O)OC

DOS

IR

Vibrations