Geometry & MOs

Info

ID:	165613
PubChem CID:	74575576
Reduced:	BrN3O4H5C8 (1)
Stoich.:	AB3C4D5E8 (1)
Weight, g/mol:	367.204196
ΔH_f, kcal/mol:	16.33
Dipole, Da:	5.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.819495
Charge, e:	0

Chem-info

IUPAC name:

1-cyclohexyl-5-[[2-[2-(diethylazaniumyl)ethyl]hydrazinyl]methylidene]-6-oxo-2-sulfanylidenepyrimidin-4-olate

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)NN=C([N+](=O)[O-])Br)C(=O)[O-]

DOS

IR

Vibrations