Geometry & MOs

Info

ID:	260688
PubChem CID:	103200142
Reduced:	NO3C14H15 (1)
Stoich.:	AB3C14D15 (1)
Weight, g/mol:	282.029501
ΔH_f, kcal/mol:	-81.63
Dipole, Da:	8.02
IP(EA), eV:	-8.46(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxobut-3-enoic acid

Drug info:

PubChemData

Smile

CN1CCCC2=C1C=CC(=C2)/C=C/C(=O)C(=O)O

DOS

IR

Vibrations