Geometry & MOs

Info

ID:	6513
PubChem CID:	68792
Reduced:	SN3O3C12H13 (1)
Stoich.:	AB3C3D12E13 (1)
Weight, g/mol:	279.067762
ΔH_f, kcal/mol:	15.35
Dipole, Da:	4.39
IP(EA), eV:	-8.86(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methyl-2-[(4-methylsulfanylphenoxy)methyl]-5-nitroimidazole

Drug info:

PubChemData

Smile

CN1C(=CN=C1COC2=CC=C(C=C2)SC)[N+](=O)[O-]

DOS

IR

Vibrations