Geometry & MOs

Info

ID:	138745
PubChem CID:	52419072
Reduced:	N3O3C17H18 (1)
Stoich.:	A3B3C17D18 (1)
Weight, g/mol:	311.154624
ΔH_f, kcal/mol:	-49.02
Dipole, Da:	8.56
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.112742
Charge, e:	0

Chem-info

IUPAC name:

3-(2-fluorophenyl)-6-[(3S)-3-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CN[C@H](CC(=O)[O-])C(=O)NC2=CC=CC(=C2)N

DOS

IR

Vibrations