Geometry & MOs

Info

ID:	164859
PubChem CID:	74462225
Reduced:	N4O4C21H24 (1)
Stoich.:	A4B4C21D24 (1)
Weight, g/mol:	395.17193
ΔH_f, kcal/mol:	-39.79
Dipole, Da:	4.57
IP(EA), eV:	-8.31(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-4H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-one

Drug info:

PubChemData

Smile

C1C[NH+](CCC1C(=O)C2=CC3=C(C=C2)OCCO3)CN4C(=O)[NH+]5C=CC=CC5=N4

DOS

IR

Vibrations