Geometry & MOs

Info

ID:	128008
PubChem CID:	51026200
Reduced:	NSO3C14H16 (1)
Stoich.:	ABC3D14E16 (1)
Weight, g/mol:	245.141579
ΔH_f, kcal/mol:	-55.76
Dipole, Da:	3.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.767813
Charge, e:	0

Chem-info

IUPAC name:

(1R,9S)-5-methoxy-1,11-dimethyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-one

Drug info:

PubChemData

Smile

C1C[C@H]2C[C@H]1[C@@H]([C@@H]2C(=O)[O-])C(=O)NCC3=CC=CS3

DOS

IR

Vibrations