Geometry & MOs

Info

ID:	14808
PubChem CID:	421032
Reduced:	NCl2O5H12C13 (1)
Stoich.:	AB2C5D12E13 (1)
Weight, g/mol:	332.009253
ΔH_f, kcal/mol:	-56.01
Dipole, Da:	0.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.082844
Charge, e:	1

Chem-info

IUPAC name:

3-(4-chlorophenyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium;trihydroxy(oxo)-lambda5-chlorane

Drug info:

PubChemData

Smile

C1=CC=[N+]2C(=C1)OC=C2C3=CC=C(C=C3)Cl.OCl(=O)(O)O

DOS

IR

Vibrations