3-(3-carboxy-2,2-dimethylpropyl)-7-methoxyquinoxalin-1-ium-1-olate

• ChemBase ID: 121451
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: [n+]1(c2c(nc(c1)CC(CC(=O)O)(C)C)ccc(c2)OC)[O-]
• Canonical SMILES: COc1ccc2c(c1)[n+]([O-])cc(n2)CC(CC(=O)O)(C)C
• InChI: InChI=1S/C15H18N2O4/c1-15(2,8-14(18)19)7-10-9-17(20)13-6-11(21-3)4-5-12(13)16-10/h4-6,9H,7-8H2,1-3H3,(H,18,19)
• InChIKey: FCAOOSMLUZTAOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-carboxy-2,2-dimethylpropyl)-7-methoxyquinoxalin-1-ium-1-olate
• IUPAC Traditional name: 3-(3-carboxy-2,2-dimethylpropyl)-7-methoxyquinoxalin-1-ium-1-olate
• Synonyms: 3-(3-carboxy-2,2-dimethylpropyl)-7-methoxyquinoxaline 1-oxide

Database IDs

• PubChem SID: 162215804
• PubChem CID: 665203

CALCULATED PROPERTIES

• Acid pKa: 3.8374395
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.63581735
• LogD (pH = 7.4): -2.2145462
• Log P: 1.0302558
• Molar Refractivity: 76.9306 cm^3
• Polarizability: 30.60562 Å^3
• Polar Surface Area: 84.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true