Geometry & MOs

Info

ID:	227248
PubChem CID:	87560844
Reduced:	NO2C8H13 (1)
Stoich.:	AB2C8D13 (1)
Weight, g/mol:	616.16857
ΔH_f, kcal/mol:	-66.69
Dipole, Da:	3.13
IP(EA), eV:	-9.11(0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[6-[(Z)-2-iodoethenyl]-3-(4-oxo-4-propoxybutyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-7-yl] 4-phenylbenzoate

Drug info:

PubChemData

Smile

CN1CC(CC(C1)C=O)C=O

DOS

IR

Vibrations