Geometry & MOs

Info

ID:	395393
PubChem CID:	135025361
Reduced:	O2H20C21 (1)
Stoich.:	A2B20C21 (1)
Weight, g/mol:	329.056719
ΔH_f, kcal/mol:	23.39
Dipole, Da:	2.83
IP(EA), eV:	-8.25(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[2-(3-chlorophenyl)-3-oxidotriazol-3-ium-4-yl]benzoate

Drug info:

PubChemData

Smile

CC(=C)[C@@H]1C[C@@H](C2=C(O1)C=CC(=C2)OC)C#CC3=CC=CC=C3

DOS

IR

Vibrations