Geometry & MOs

Info

ID:	79584
PubChem CID:	49829619
Reduced:	BrN2O4H17C19 (1)
Stoich.:	AB2C4D17E19 (1)
Weight, g/mol:	419.128621
ΔH_f, kcal/mol:	-102.42
Dipole, Da:	5.28
IP(EA), eV:	-9.01(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

5-[(3-chloro-4-fluoroanilino)methylidene]-4-methyl-1-(2-morpholin-4-ium-4-ylethyl)-2,6-dioxopyridine-3-carbonitrile

Drug info:

PubChemData

Smile

C1=CC2=NC(=CC(=O)N2C=C1)COC(=O)CCCOC3=CC(=CC=C3)Br

DOS

IR

Vibrations