Geometry & MOs

Info

ID:	137080
PubChem CID:	52150074
Reduced:	FN5H19C20 (1)
Stoich.:	AB5C19D20 (1)
Weight, g/mol:	347.154624
ΔH_f, kcal/mol:	108.12
Dipole, Da:	16.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.010562
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CC2=CC(=CC=C2)F)C3=C(N=NC4=CC=CC=C43)C#N

DOS

IR

Vibrations