7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride

• ChemBase ID: 313095
• Molecular Formular: C17H18Cl2FN3O3
• Molecular Mass: 402.2475232
• Monoisotopic Mass: 401.07092503
• SMILES: n1(cc(c(=O)c2cc(c(c(c12)Cl)N1CC(CC1)N)F)C(=O)O)C1CC1.Cl
• Canonical SMILES: NC1CCN(C1)c1c(F)cc2c(c1Cl)n(cc(c2=O)C(=O)O)C1CC1.Cl
• InChI: InChI=1S/C17H17ClFN3O3.ClH/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9;/h5,7-9H,1-4,6,20H2,(H,24,25);1H
• InChIKey: BMACYHMTJHBPOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride
• IUPAC Traditional name: clinafloxacin hydrochloride
• Synonyms: clinafoxacin hydrochloride

Database IDs

• CAS Number: 105956-99-8

CALCULATED PROPERTIES

• Acid pKa: 5.6438313
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6981428
• LogD (pH = 7.4): -0.4184696
• Log P: -0.42088926
• Molar Refractivity: 92.5052 cm^3
• Polarizability: 34.219612 Å^3
• Polar Surface Area: 86.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: hydrochloride