Geometry & MOs

Info

ID:	3035
PubChem CID:	9073
Reduced:	NO4C18H24 (1)
Stoich.:	AB4C18D24 (1)
Weight, g/mol:	318.170533
ΔH_f, kcal/mol:	-101.52
Dipole, Da:	3.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759220
Charge, e:	1

Chem-info

IUPAC name:

[(1S,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 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(CO)C4=CC=CC=C4)C

DOS

IR

Vibrations