Geometry & MOs

Info

ID:	49963
PubChem CID:	11538397
Reduced:	ON6H16C23 (1)
Stoich.:	AB6C16D23 (1)
Weight, g/mol:	392.110711
ΔH_f, kcal/mol:	171.08
Dipole, Da:	8.13
IP(EA), eV:	-8.96(-1.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-fluorophenyl)-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]prop-2-yn-1-one

Drug info:

PubChemData

Smile

C1C/C(=N\O)/C2=C1C=C(C=C2)C3=CN(N=C3C4=CC=NC=C4)C5=C(C=CC=N5)C#N

DOS

IR

Vibrations