Geometry & MOs

Info

ID:	137081
PubChem CID:	52150075
Reduced:	FN5H18C20 (1)
Stoich.:	AB5C18D20 (1)
Weight, g/mol:	348.162449
ΔH_f, kcal/mol:	92.26
Dipole, Da:	8.2
IP(EA), eV:	-9.14(-1.57)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]cinnoline-3-carbonitrile

Drug info:

PubChemData

Smile

C1CN(CCN1CC2=CC(=CC=C2)F)C3=C(N=NC4=CC=CC=C43)C#N

DOS

IR

Vibrations