Geometry & MOs

Info

ID:	149347
PubChem CID:	53789019
Reduced:	F3O3N5H26C28 (1)
Stoich.:	A3B3C5D26E28 (1)
Weight, g/mol:	458.21677
ΔH_f, kcal/mol:	-182.01
Dipole, Da:	3.25
IP(EA), eV:	-9.81(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-3-ium 3-oxide

Drug info:

PubChemData

Smile

C1CN(CCC12CC(=O)N(C2)CC3=CC(=CC=C3)OC(F)(F)F)C(=O)C4=CN=CN4CC5=CC=C(C=C5)C#N

DOS

IR

Vibrations