Geometry & MOs

Info

ID:	16101
PubChem CID:	459885
Reduced:	O3F4N5H17C20 (1)
Stoich.:	A3B4C5D17E20 (1)
Weight, g/mol:	451.126752
ΔH_f, kcal/mol:	-233.02
Dipole, Da:	11.63
IP(EA), eV:	-9.31(-1.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-fluoro-1-methyl-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid

Drug info:

PubChemData

Smile

CN1C=C(C(=O)C2=CC(=C(C(=C21)C(F)(F)F)N3CCN(CC3)C4=NC=CC=N4)F)C(=O)O

DOS

IR

Vibrations