Geometry & MOs

Info

ID:	15186
PubChem CID:	432585
Reduced:	NO4C21H28 (1)
Stoich.:	AB4C21D28 (1)
Weight, g/mol:	358.201833
ΔH_f, kcal/mol:	-69.08
Dipole, Da:	4.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756864
Charge, e:	1

Chem-info

IUPAC name:

[9-(cyclopropylmethyl)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate

Drug info:

PubChemData

Smile

C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)CC5CC5

DOS

IR

Vibrations