Geometry & MOs

Info

ID:	176806
PubChem CID:	76101746
Reduced:	ON3H13C15 (1)
Stoich.:	AB3C13D15 (1)
Weight, g/mol:	437.183838
ΔH_f, kcal/mol:	46.99
Dipole, Da:	8.24
IP(EA), eV:	-8.47(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[3-[(4-ethoxyphenyl)methylidene]-9-oxo-1,2,4a,5,6,7,8,8a-octahydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid

Drug info:

PubChemData

Smile

CN1C2=C(CN=CC2)C3C1=CC4=C(C3=O)C=NC=C4

DOS

IR

Vibrations