Geometry & MOs

Info

ID:	52597
PubChem CID:	12015532
Reduced:	ON2C14H22 (1)
Stoich.:	AB2C14D22 (1)
Weight, g/mol:	234.173213
ΔH_f, kcal/mol:	-20.47
Dipole, Da:	3.89
IP(EA), eV:	-9.04(1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2R,4R,4aS,8aS)-4-ethynyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-yl]acetamide

Drug info:

PubChemData

Smile

C[C@@H]1C[C@]([C@H]2CCCC[C@@H]2N1)(C#C)NC(=O)C

DOS

IR

Vibrations