Geometry & MOs

Info

ID:	150183
PubChem CID:	53789870
Reduced:	O4H8C9 (2)
Stoich.:	A4B8C9 (2)
Weight, g/mol:	341.199094
ΔH_f, kcal/mol:	-259.16
Dipole, Da:	4.51
IP(EA), eV:	-8.82(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[(2,6-dimethylphenyl)methylidene]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1OC(=O)C2=C(C=CC(=C2)O)O)OC)C=CC(=O)O

DOS

IR

Vibrations