Geometry & MOs

Info

ID:	135611
PubChem CID:	51901747
Reduced:	N3O6H21C26 (1)
Stoich.:	A3B6C21D26 (1)
Weight, g/mol:	318.11887
ΔH_f, kcal/mol:	-24.88
Dipole, Da:	5.03
IP(EA), eV:	-9.02(-1.86)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

6-(3-fluorophenyl)-3-(piperidin-1-ium-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)[N+](=O)[O-])C2=CC=C(O2)/C=N\NC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O

DOS

IR

Vibrations