Geometry & MOs

Info

ID:	6460
PubChem CID:	68667
Reduced:	NS2O3C21H27 (1)
Stoich.:	AB2C3D21E27 (1)
Weight, g/mol:	405.143236
ΔH_f, kcal/mol:	-97.44
Dipole, Da:	2.77
IP(EA), eV:	-8.77(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R,3R,5R)-6,6,9-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

Drug info:

PubChemData

Smile

CC1(CC[C@@H]2C[C@H](C[C@H]1N2C)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)C

DOS

IR

Vibrations