Geometry & MOs

Info

ID:	64728
PubChem CID:	29203917
Reduced:	FO2N4H27C28 (1)
Stoich.:	AB2C4D27E28 (1)
Weight, g/mol:	416.130298
ΔH_f, kcal/mol:	-5.0
Dipole, Da:	5.92
IP(EA), eV:	-8.33(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NN(C=C2C(=O)N3CCN(CC3)C4=CC=CC=C4F)CC5=CC=CC=C5

DOS

IR

Vibrations