Geometry & MOs

Info

ID:	161412
PubChem CID:	57391594
Reduced:	NO2C20H29 (1)
Stoich.:	AB2C20D29 (1)
Weight, g/mol:	441.11648
ΔH_f, kcal/mol:	-94.64
Dipole, Da:	2.06
IP(EA), eV:	-8.64(0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (1R,2S,3S,5S)-3-(4-butyl-3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

Drug info:

PubChemData

Smile

CCCCC1=CC=C(C=C1)[C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)N3C

DOS

IR

Vibrations