Geometry & MOs

Info

ID:	166687
PubChem CID:	74723226
Reduced:	O2N4C16H21 (1)
Stoich.:	A2B4C16D21 (1)
Weight, g/mol:	520.255994
ΔH_f, kcal/mol:	-25.99
Dipole, Da:	2.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.761450
Charge, e:	1

Chem-info

IUPAC name:

5-ethyl-N-[4-methyl-1-oxo-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)C(=O)CC2C3=CC=CC=C3C(=O)N=N2

DOS

IR

Vibrations