9-fluorobenzo[h]1,6-naphthyridine-5-carboxylic acid

• ChemBase ID: 113908
• Molecular Formular: C13H7FN2O2
• Molecular Mass: 242.2052832
• Monoisotopic Mass: 242.04915569
• SMILES: n1c(c2c(c3c1ccc(c3)F)nccc2)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)c1ncccc1c(n2)C(=O)O
• InChI: InChI=1S/C13H7FN2O2/c14-7-3-4-10-9(6-7)11-8(2-1-5-15-11)12(16-10)13(17)18/h1-6H,(H,17,18)
• InChIKey: VEBUAPCUHFQXKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-fluorobenzo[h]1,6-naphthyridine-5-carboxylic acid
• IUPAC Traditional name: 9-fluorobenzo[h]1,6-naphthyridine-5-carboxylic acid
• Synonyms: 9-Fluorobenzo[h]-1,6-naphthyridine-5-carboxylic acid

Database IDs

• MDL Number: MFCD04971944
• PubChem SID: 162098924
• PubChem CID: 2050113

CALCULATED PROPERTIES

• Acid pKa: 3.4639542
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44689038
• LogD (pH = 7.4): -0.91158557
• Log P: 2.4746902
• Molar Refractivity: 61.0012 cm^3
• Polarizability: 25.546526 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.134

Product Information

• Purity: 95+%