Geometry & MOs

Info

ID:	173465
PubChem CID:	75641264
Reduced:	NCl2O2C13H15 (1)
Stoich.:	AB2C2D13E15 (1)
Weight, g/mol:	288.053979
ΔH_f, kcal/mol:	-81.89
Dipole, Da:	9.94
IP(EA), eV:	-9.3(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

5-(4-chlorophenyl)-3-oxo-6-(1,2,4-triazol-1-yl)cyclohexen-1-olate

Drug info:

PubChemData

Smile

C1CC[NH+](C(C1)C(=O)[O-])CC2=C(C=C(C=C2)Cl)Cl

DOS

IR

Vibrations