Geometry & MOs

Info

ID:	79561
PubChem CID:	49829503
Reduced:	F3O3N4H21C22 (1)
Stoich.:	A3B3C4D21E22 (1)
Weight, g/mol:	430.263171
ΔH_f, kcal/mol:	-170.02
Dipole, Da:	4.61
IP(EA), eV:	-9.01(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

4-[(4-fluoro-3-methoxyphenyl)methyl]-7-[[3-(methoxymethyl)piperidin-1-ium-1-yl]methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C=CC(=O)N2CCN(CC2)C3=NC=C(C=C3)C(F)(F)F)OCC#N

DOS

IR

Vibrations