2-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)acetic acid

• ChemBase ID: 122069
• Molecular Formular: C15H14N2O6
• Molecular Mass: 318.28146
• Monoisotopic Mass: 318.08518618
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)NCC(=O)O
• Canonical SMILES: CCn1cc(C(=O)NCC(=O)O)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C15H14N2O6/c1-2-17-6-9(15(21)16-5-13(18)19)14(20)8-3-11-12(4-10(8)17)23-7-22-11/h3-4,6H,2,5,7H2,1H3,(H,16,21)(H,18,19)
• InChIKey: YSOKVLTWXDZSLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)acetic acid
• IUPAC Traditional name: ({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)acetic acid
• Synonyms: 2-(5-ethyl-8-oxo-5,8-dihydro-[1,3]dioxolo[4,5-g]quinoline-7-carboxamido)acetic acid

Database IDs

• PubChem SID: 162216422
• PubChem CID: 8022631

CALCULATED PROPERTIES

• Acid pKa: 3.1602163
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.0667667
• LogD (pH = 7.4): -3.204328
• Log P: 0.24786362
• Molar Refractivity: 78.6468 cm^3
• Polarizability: 29.62845 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds