Geometry & MOs

Info

ID:	34159
PubChem CID:	7890112
Reduced:	ClN3O5H14C19 (1)
Stoich.:	AB3C5D14E19 (1)
Weight, g/mol:	333.174022
ΔH_f, kcal/mol:	-59.08
Dipole, Da:	4.9
IP(EA), eV:	-9.19(-1.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-fluorobenzoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)NC(=O)CN3C=C(C=CC3=O)[N+](=O)[O-]

DOS

IR

Vibrations