Geometry & MOs

Info

ID:	187819
PubChem CID:	77629881
Reduced:	NSO5H51C52 (1)
Stoich.:	ABC5D51E52 (1)
Weight, g/mol:	449.198238
ΔH_f, kcal/mol:	-14.78
Dipole, Da:	6.94
IP(EA), eV:	-8.61(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-chloro-3-(3-methylanilino)phenyl]-6-(3,5-dimethylpiperazin-1-yl)pyridine-3-carboxamide

Drug info:

PubChemData

Smile

CSC1=CC(=CC(=C1C#N)CC2=CC=C(C=C2)C3CC3)C4C(C(C(C(O4)COCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8

DOS

IR

Vibrations