Geometry & MOs

Info

ID:	133736
PubChem CID:	51584607
Reduced:	ON2C9H12 (2)
Stoich.:	AB2C9D12 (2)
Weight, g/mol:	416.13925
ΔH_f, kcal/mol:	-12.87
Dipole, Da:	6.06
IP(EA), eV:	-8.72(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-N-[2-(4-methyl-1-oxo-3H-[1,2,4]triazolo[4,3-a]quinolin-10-ium-2-yl)ethyl]acetamide

Drug info:

PubChemData

Smile

C[C@@H]1CCCN(C1)C2=NC=C(C(=N2)[C@@H]3CCCO3)C4=CC(=NO4)C

DOS

IR

Vibrations