7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid hydrochloride

• ChemBase ID: 121485
• Molecular Formular: C17H19ClFN3O3S
• Molecular Mass: 399.8674632
• Monoisotopic Mass: 399.08196838
• SMILES: c1(c(=O)c2c3n(c1)CCSc3c(c(c2)F)N1CCN(CC1)C)C(=O)O.Cl
• Canonical SMILES: CN1CCN(CC1)c1c(F)cc2c3c1SCCn3cc(c2=O)C(=O)O.Cl
• InChI: InChI=1S/C17H18FN3O3S.ClH/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24;/h8-9H,2-7H2,1H3,(H,23,24);1H
• InChIKey: LPQOADBMXVRBNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.0^5,^1^3]trideca-5(13),6,8,11-tetraene-11-carboxylic acid hydrochloride
• IUPAC Traditional name: rufloxacin hydrochloride
• Synonyms: 9-fluoro-10-(4-methylpiperazin-1-yl)-7-oxo-3,7-dihydro-2H-[1,4]thiazino[2,3,4-ij]quinoline-6-carboxylic acid hydrochloride

Database IDs

• PubChem SID: 162215838
• PubChem CID: 176015

CALCULATED PROPERTIES

• Acid pKa: 5.395488
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.83247864
• LogD (pH = 7.4): -0.18322375
• Log P: 0.8275202
• Molar Refractivity: 97.016 cm^3
• Polarizability: 35.32268 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl