Geometry & MOs

Info

ID:	133520
PubChem CID:	51538752
Reduced:	ClN3O3C29H39 (1)
Stoich.:	AB3C3D29E39 (1)
Weight, g/mol:	187.93472
ΔH_f, kcal/mol:	-57.27
Dipole, Da:	3.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.782985
Charge, e:	-1

Chem-info

IUPAC name:

3-bromo-4-oxo-1H-pyridin-2-olate

Drug info:

PubChemData

Smile

COC1=CC=CC=C1N2CC[NH+](CC2)[C@@H]3CCN(C[C@@H]3CCC(=O)OC)C/C(=C/C4=CC=CC=C4)/Cl

DOS

IR

Vibrations