Geometry & MOs

Info

ID:	135855
PubChem CID:	51950389
Reduced:	ClN3O3H17C18 (1)
Stoich.:	AB3C3D17E18 (1)
Weight, g/mol:	329.199094
ΔH_f, kcal/mol:	-74.19
Dipole, Da:	6.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.012098
Charge, e:	0

Chem-info

IUPAC name:

(1S,5R)-N-[2-(2,6-dimethylphenoxy)ethyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide

Drug info:

PubChemData

Smile

CC1=CC2=[N+](C=C1)C(=O)C(=CN2)C(=O)NCCOC3=CC(=CC=C3)Cl

DOS

IR

Vibrations