Geometry & MOs

Info

ID:

177415

PubChem CID:

76183633

Reduced:

BrSO5H10C15 (1)

Stoich.:

ABC5D10E15 (1)

Weight, g/mol:

260.9695

ΔHf, kcal/mol:

-100.59

Dipole, Da:

1.92

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.121206

Charge, e:

 3

Chem-info

IUPAC name:

4-methyl-3H-quinoxalin-4-ium-3-ide-2-carbaldehyde;yttrium(3+)

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)C=CC(=O)C2=CC=C(S2)C(=O)O)Br)[O-]

DOS

IR

Vibrations