3-carboxy-2-methylquinoxaline-1,4-diium-1,4-bis(olate)

• ChemBase ID: 83276
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: [n+]1(c(c([n+](c2ccccc12)[O-])C)C(=O)O)[O-]
• Canonical SMILES: OC(=O)c1[n+]([O-])c2ccccc2[n+](c1C)[O-]
• InChI: InChI=1S/C10H8N2O4/c1-6-9(10(13)14)12(16)8-5-3-2-4-7(8)11(6)15/h2-5H,1H3,(H,13,14)
• InChIKey: GZFAINXKJDVGFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carboxy-2-methylquinoxaline-1,4-diium-1,4-bis(olate)
• IUPAC Traditional name: 3-carboxy-2-methylquinoxaline-1,4-diium-1,4-bis(olate)
• Synonyms: 2-carboxy-3-methylquinoxalinediium-1,4-diolate

Database IDs

• MDL Number: MFCD00100350
• PubChem SID: 162070395
• PubChem CID: 54686732

CALCULATED PROPERTIES

• Acid pKa: -1.4578263
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6160574
• LogD (pH = 7.4): -3.6161077
• Log P: -2.0493748
• Molar Refractivity: 57.4858 cm^3
• Polarizability: 21.15578 Å^3
• Polar Surface Area: 88.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true