Geometry & MOs

Info

ID:	341003
PubChem CID:	127263438
Reduced:	ClN2O4H9C11 (1)
Stoich.:	AB2C4D9E11 (1)
Weight, g/mol:	256.094688
ΔH_f, kcal/mol:	-137.47
Dipole, Da:	7.36
IP(EA), eV:	-10.19(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-acetyl-5-ethoxycarbonyl-2-oxocyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C=NC(=C2C(=O)O)C(=O)O.Cl

DOS

IR

Vibrations