Geometry & MOs

Info

ID:	88555
PubChem CID:	49955402
Reduced:	OSCl2N5C17H20 (1)
Stoich.:	ABC2D5E17F20 (1)
Weight, g/mol:	473.078335
ΔH_f, kcal/mol:	101.12
Dipole, Da:	5.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750023
Charge, e:	-1

Chem-info

IUPAC name:

2-[4-[[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)anilino]methyl]-2-methoxyphenoxy]acetamide;chloride

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1Cl)C2=CC=C(O2)CNCCCSC3=NN=NN3C.[Cl-]

DOS

IR

Vibrations