Geometry & MOs

Info

ID:	166502
PubChem CID:	74701366
Reduced:	O3N7C29H39 (1)
Stoich.:	A3B7C29D39 (1)
Weight, g/mol:	516.252326
ΔH_f, kcal/mol:	-20.25
Dipole, Da:	8.52
IP(EA), eV:	-9.46(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methylidene]-6,8-dimethylquinolin-2-one

Drug info:

PubChemData

Smile

CC1CC(C2C(C1)CC(C(=O)N2)C(C3=NN=NN3CC4CCCO4)N(CC5=CN=CC=C5)CC6=CC=CO6)C

DOS

IR

Vibrations