Geometry & MOs

Info

ID:	355335
PubChem CID:	127288312
Reduced:	ON6C14H20 (1)
Stoich.:	AB6C14D20 (1)
Weight, g/mol:	339.180758
ΔH_f, kcal/mol:	55.09
Dipole, Da:	5.35
IP(EA), eV:	-8.57(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

Drug info:

PubChemData

Smile

CCC1=NN=C(O1)CN2CCCN(CC2)C3=NN=CC=C3

DOS

IR

Vibrations