Geometry & MOs

Info

ID:	136668
PubChem CID:	52083070
Reduced:	NSF3O3H20C23 (1)
Stoich.:	ABC3D3E20F23 (1)
Weight, g/mol:	430.225643
ΔH_f, kcal/mol:	-206.9
Dipole, Da:	3.17
IP(EA), eV:	-8.7(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(4-tert-butylphenyl)methyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-pyridin-2-ylacetamide

Drug info:

PubChemData

Smile

C1COC2=C(C=C(C=C2)CC(=O)N(CC3=CC=CS3)C4=CC=CC(=C4)C(F)(F)F)OC1

DOS

IR

Vibrations