Geometry & MOs

Info

ID:	193954
PubChem CID:	78459798
Reduced:	NO5C22H24 (1)
Stoich.:	AB5C22D24 (1)
Weight, g/mol:	382.165448
ΔH_f, kcal/mol:	-115.68
Dipole, Da:	12.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.881555
Charge, e:	1

Chem-info

IUPAC name:

2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)C=C2C(=O)C3=C(O2)C(=C(C=C3)O)C[NH+]4CCCC4)OC

DOS

IR

Vibrations