Geometry & MOs

Info

ID:	125779
PubChem CID:	50937845
Reduced:	SN3C20H30 (1)
Stoich.:	AB3C20D30 (1)
Weight, g/mol:	419.224263
ΔH_f, kcal/mol:	47.57
Dipole, Da:	6.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752747
Charge, e:	0

Chem-info

IUPAC name:

N-[(1R,5R)-9-[(2,4-dimethoxyphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)NC(=S)NC2C[C@H]3CCC[C@H](C2)[NH+]3C4CC4)C

DOS

IR

Vibrations