Geometry & MOs

Info

ID:	7083
PubChem CID:	71183
Reduced:	NO4C18H24 (1)
Stoich.:	AB4C18D24 (1)
Weight, g/mol:	318.170533
ΔH_f, kcal/mol:	-87.74
Dipole, Da:	3.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750919
Charge, e:	1

Chem-info

IUPAC name:

[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate

Drug info:

PubChemData

Smile

C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C

DOS

IR

Vibrations