Geometry & MOs

Info

ID:	127988
PubChem CID:	51025658
Reduced:	BrNO5H12C16 (1)
Stoich.:	ABC5D12E16 (1)
Weight, g/mol:	304.154883
ΔH_f, kcal/mol:	-58.1
Dipole, Da:	2.3
IP(EA), eV:	-9.65(-1.97)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1[C@@H]2C=C[C@H]1[C@@H]([C@@H]2C(=O)NC3=C(C=CC(=C3)C(=O)[O-])Br)C(=O)[O-]

DOS

IR

Vibrations