Geometry & MOs

Info

ID:	68346
PubChem CID:	46508228
Reduced:	F3O3N5H22C24 (1)
Stoich.:	A3B3C5D22E24 (1)
Weight, g/mol:	409.075072
ΔH_f, kcal/mol:	-178.77
Dipole, Da:	7.8
IP(EA), eV:	-9.05(-1.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-acetamido-3-thiophen-2-ylpropanoate

Drug info:

PubChemData

Smile

CC1=C(C(=NC2=NC(=NN12)C(F)(F)F)C)CC(=O)OCC(=O)NC(C)C3=CC=CC4=CC=CC=C43

DOS

IR

Vibrations