Geometry & MOs

Info

ID:	54473
PubChem CID:	17388736
Reduced:	N2O6C21H24 (1)
Stoich.:	A2B6C21D24 (1)
Weight, g/mol:	259.125678
ΔH_f, kcal/mol:	-175.31
Dipole, Da:	7.58
IP(EA), eV:	-9.05(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,3,4,5,6-pentadeuteriophenyl)methanone

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CCC2=NCCN3C2=CC=C3)OC.C(=C/C(=O)O)\C(=O)O

DOS

IR

Vibrations