4-amino-6,8-difluoroquinoline-3-carboxylic acid

• ChemBase ID: 124167
• Molecular Formular: C10H6F2N2O2
• Molecular Mass: 224.1636464
• Monoisotopic Mass: 224.03973388
• SMILES: c12c(c(C(=O)O)cnc1c(cc(c2)F)F)N
• Canonical SMILES: Fc1cc(F)c2c(c1)c(N)c(cn2)C(=O)O
• InChI: InChI=1S/C10H6F2N2O2/c11-4-1-5-8(13)6(10(15)16)3-14-9(5)7(12)2-4/h1-3H,(H2,13,14)(H,15,16)
• InChIKey: VGCFPKQBCPJXMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6,8-difluoroquinoline-3-carboxylic acid
• IUPAC Traditional name: 4-amino-6,8-difluoroquinoline-3-carboxylic acid
• Synonyms: 4-amino-6,8-difluoroquinoline-3-carboxylic acid

Database IDs

• PubChem SID: 162218520
• PubChem CID: 46397763

CALCULATED PROPERTIES

• Acid pKa: 2.726877
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7818929
• LogD (pH = 7.4): -0.9224277
• Log P: 1.3836111
• Molar Refractivity: 52.3687 cm^3
• Polarizability: 19.863525 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true