Geometry & MOs

Info

ID:	165109
PubChem CID:	74501088
Reduced:	F2N2O2H18C19 (1)
Stoich.:	A2B2C2D18E19 (1)
Weight, g/mol:	523.216374
ΔH_f, kcal/mol:	-101.54
Dipole, Da:	2.06
IP(EA), eV:	-8.94(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[7-(3-chlorophenyl)-9-[(1-methylpiperidin-1-ium-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethanone

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)CN2CC3CC2C(=O)N3C4=CC=CC=C4F)F

DOS

IR

Vibrations