Geometry & MOs

Info

ID:	141153
PubChem CID:	52828411
Reduced:	SO3N5C12H18 (1)
Stoich.:	AB3C5D12E18 (1)
Weight, g/mol:	311.105211
ΔH_f, kcal/mol:	29.48
Dipole, Da:	22.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.956191
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperazin-1-yl]propan-1-ol

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CCCO)C2=C(N3C=CSC3=N2)[N+](=O)[O-]

DOS

IR

Vibrations