Geometry & MOs

Info

ID:	193451
PubChem CID:	78396855
Reduced:	Cl2N3O3H15C17 (1)
Stoich.:	A2B3C3D15E17 (1)
Weight, g/mol:	239.071962
ΔH_f, kcal/mol:	-54.82
Dipole, Da:	4.19
IP(EA), eV:	-8.78(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

3-(6-fluoro-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)prop-2-enoate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)NC(=O)C2CC(=C3C=C(C=CC3=O)Cl)NN2)Cl

DOS

IR

Vibrations