Geometry & MOs

Info

ID:	54489
PubChem CID:	17388766
Reduced:	O2N3C9H18 (2)
Stoich.:	A2B3C9D18 (2)
Weight, g/mol:	451.93638
ΔH_f, kcal/mol:	-3.41
Dipole, Da:	20.78
IP(EA), eV:	-9.58(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(1Z,3E)-1-benzylsulfanyl-4-bromo-3,4-dichloro-2-nitrobuta-1,3-dienyl]morpholine

Drug info:

PubChemData

Smile

CCCC[N+](CCCC)(CCCC)CCCC.C1(=NN=C([N-]1)[N+](=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations