Geometry & MOs

Info

ID:	426113
PubChem CID:	135139485
Reduced:	ON3H11C12 (2)
Stoich.:	AB3C11D12 (2)
Weight, g/mol:	510.296796
ΔH_f, kcal/mol:	72.21
Dipole, Da:	3.89
IP(EA), eV:	-9.46(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

8-[2-[1-[4-[3-(1-azoniabicyclo[2.2.2]octan-1-yl)propoxy]-3-methoxyphenyl]ethylamino]ethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)N3C=NC(=C3CN4C2=NN=C4COC)C5=N[C@H](CO5)C6=CC=CC=C6

DOS

IR

Vibrations