Geometry & MOs

Info

ID:	43127
PubChem CID:	10318859
Reduced:	LiN5H24C25 (1)
Stoich.:	AB5C24D25 (1)
Weight, g/mol:	401.18025
ΔH_f, kcal/mol:	115.02
Dipole, Da:	4.76
IP(EA), eV:	-6.9(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (1S,2R,3R,5R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

Drug info:

PubChemData

Smile

[Li+].C1CCN(C1)CC[C-](N2C3=CC=CC=C3C4=CC=CC=C42)N5C6=CC=CC=C6N=N5

DOS

IR

Vibrations