Geometry & MOs

Info

ID:

2985

PubChem CID:

9004

Reduced:

NO4C21H30 (1)

Stoich.:

AB4C21D30 (1)

Weight, g/mol:

360.217483

ΔHf, kcal/mol:

-118.71

Dipole, Da:

5.99

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.759243

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCC[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