Geometry & MOs

Info

ID:	84253
PubChem CID:	49865122
Reduced:	ClN2O2C23H29 (1)
Stoich.:	AB2C2D23E29 (1)
Weight, g/mol:	411.103749
ΔH_f, kcal/mol:	-46.54
Dipole, Da:	1.72
IP(EA), eV:	-9.29(-0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2Z)-6-ethoxy-2-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1-benzofuran-3-one;chloride

Drug info:

PubChemData

Smile

COCCC1=CC(=C(C=C1)Cl)CN(C2CC2)C(=O)[C@H](CC3=CC=CC=C3)CN

DOS

IR

Vibrations