Geometry & MOs

Info

ID:	61558
PubChem CID:	26710449
Reduced:	FSN3O3C20H20 (1)
Stoich.:	ABC3D3E20F20 (1)
Weight, g/mol:	327.127072
ΔH_f, kcal/mol:	-98.99
Dipole, Da:	12.17
IP(EA), eV:	-9.09(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(3-fluoro-4-methylphenyl)prop-2-enamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)C2CCN(CC2)C3=NS(=O)(=O)C4=CC=CC=C43)F

DOS

IR

Vibrations