Geometry & MOs

Info

ID:	160995
PubChem CID:	57390468
Reduced:	BrO4H23C28 (1)
Stoich.:	AB4C23D28 (1)
Weight, g/mol:	478.041102
ΔH_f, kcal/mol:	-83.05
Dipole, Da:	3.87
IP(EA), eV:	-8.56(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 7-chloro-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-6-fluoro-4-oxoquinoline-3-carboxylate

Drug info:

PubChemData

Smile

C1CC2=C(C=CC(=C2C3=C(C=C(CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5)C=C3)O)O)Br

DOS

IR

Vibrations