Geometry & MOs

Info

ID:	127977
PubChem CID:	51025507
Reduced:	ON3C20H30 (1)
Stoich.:	AB3C20D30 (1)
Weight, g/mol:	419.173273
ΔH_f, kcal/mol:	-3.5
Dipole, Da:	3.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752086
Charge, e:	0

Chem-info

IUPAC name:

[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-(3,4-dimethylphenoxy)acetate

Drug info:

PubChemData

Smile

C[NH+]1CCN(CC1)C2=CC=C(C=C2)NC(=O)C[C@H]3C[C@@H]4CC[C@H]3C4

DOS

IR

Vibrations