Geometry & MOs

Info

ID:	9497
PubChem CID:	90181
Reduced:	N3O6C11H15 (1)
Stoich.:	A3B6C11D15 (1)
Weight, g/mol:	285.096085
ΔH_f, kcal/mol:	-159.13
Dipole, Da:	11.58
IP(EA), eV:	-9.73(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-(5-ethyl-2-nitroimidazol-1-yl)ethoxy]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CCC1=CN=C(N1CCOC(=O)CCC(=O)O)[N+](=O)[O-]

DOS

IR

Vibrations