2-(2,7-dihydroxy-1,8-naphthyridin-4-yl)acetic acid

• ChemBase ID: 89245
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: n1c2c(ccc1O)c(cc(n2)O)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cc(O)nc2c1ccc(n2)O
• InChI: InChI=1S/C10H8N2O4/c13-7-2-1-6-5(4-9(15)16)3-8(14)12-10(6)11-7/h1-3H,4H2,(H,15,16)(H2,11,12,13,14)
• InChIKey: DLBLNRARHYAOMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,7-dihydroxy-1,8-naphthyridin-4-yl)acetic acid
• IUPAC Traditional name: (2,7-dihydroxy-1,8-naphthyridin-4-yl)acetic acid
• Synonyms: (2,7-Dihydroxy[1,8]naphthyridin-4-yl)acetic acid

Database IDs

• MDL Number: MFCD06253926
• PubChem SID: 162076127
• PubChem CID: 4736912

CALCULATED PROPERTIES

• Acid pKa: 3.382623
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.64642197
• LogD (pH = 7.4): -1.9498454
• Log P: 1.4577653
• Molar Refractivity: 55.2916 cm^3
• Polarizability: 20.85918 Å^3
• Polar Surface Area: 103.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true