Geometry & MOs

Info

ID:	173796
PubChem CID:	75684236
Reduced:	ON5C21H26 (1)
Stoich.:	AB5C21D26 (1)
Weight, g/mol:	426.239282
ΔH_f, kcal/mol:	44.05
Dipole, Da:	4.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.983164
Charge, e:	1

Chem-info

IUPAC name:

2-[(2-methoxyphenyl)methylazaniumyl]-4-(4-phenylpiperazin-1-ium-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-olate

Drug info:

PubChemData

Smile

C1CC(CN(C1)C2=C(C=CC=[NH+]2)CNCC3=CC=CN3C4=CN=CC=C4)O

DOS

IR

Vibrations