Geometry & MOs

Info

ID:	161650
PubChem CID:	57392252
Reduced:	S2N3O7C13H19 (1)
Stoich.:	A2B3C7D13E19 (1)
Weight, g/mol:	350.058196
ΔH_f, kcal/mol:	-260.77
Dipole, Da:	9.51
IP(EA), eV:	-8.79(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 7-chloro-6-fluoro-4-oxo-1-(2H-triazol-4-ylmethyl)quinoline-3-carboxylate

Drug info:

PubChemData

Smile

C1=CC(=CC=C1NC(=S)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)S(=O)(=O)N

DOS

IR

Vibrations