Geometry & MOs

Info

ID:

173423

PubChem CID:

75637052

Reduced:

ClON5C9H9 (1)

Stoich.:

ABC5D9E9 (1)

Weight, g/mol:

380.08826

ΔHf, kcal/mol:

70.45

Dipole, Da:

5.05

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.074968

Charge, e:

 -1

Chem-info

IUPAC name:

1-benzyl-5-[(2-methoxy-5-nitrophenyl)methylidene]-2,6-dioxopyrimidin-4-olate

Drug info:

PubChemData

Smile

C1=CC(=CC=C1NC2=NN=CC(=O)[NH+]2N)Cl

DOS

IR

Vibrations