Geometry & MOs

Info

ID:	7253
PubChem CID:	71723
Reduced:	NO4C21H28 (1)
Stoich.:	AB4C21D28 (1)
Weight, g/mol:	358.201833
ΔH_f, kcal/mol:	-90.63
Dipole, Da:	2.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755446
Charge, e:	1

Chem-info

IUPAC name:

[(1S,2S,4S,5S)-9-(cyclopropylmethyl)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-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)CC5CC5

DOS

IR

Vibrations