8-fluoro-2-methyl-1H,2H,3H,4H-benzo[b]1,6-naphthyridine-10-carboxylic acid

• ChemBase ID: 124868
• Molecular Formular: C14H13FN2O2
• Molecular Mass: 260.2636232
• Monoisotopic Mass: 260.09610589
• SMILES: c12c(c3c(nc1CCN(C2)C)ccc(c3)F)C(=O)O
• Canonical SMILES: CN1Cc2c(C(=O)O)c3cc(F)ccc3nc2CC1
• InChI: InChI=1S/C14H13FN2O2/c1-17-5-4-12-10(7-17)13(14(18)19)9-6-8(15)2-3-11(9)16-12/h2-3,6H,4-5,7H2,1H3,(H,18,19)
• InChIKey: CQRSMJYJOGBLGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-methyl-1H,2H,3H,4H-benzo[b]1,6-naphthyridine-10-carboxylic acid
• IUPAC Traditional name: 8-fluoro-2-methyl-1H,3H,4H-benzo[b]1,6-naphthyridine-10-carboxylic acid
• Synonyms: 8-fluoro-2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridine-10-carboxylic acid

Database IDs

• PubChem SID: 162219221
• PubChem CID: 18072478

CALCULATED PROPERTIES

• Acid pKa: 3.0978487
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6862052
• LogD (pH = 7.4): -1.2169625
• Log P: -0.67523813
• Molar Refractivity: 68.7264 cm^3
• Polarizability: 27.01161 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true