2-[(2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)oxy]acetic acid

• ChemBase ID: 123115
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: N1c2cc(OCC(=O)O)ccc2CCC1=O
• Canonical SMILES: OC(=O)COc1ccc2c(c1)NC(=O)CC2
• InChI: InChI=1S/C11H11NO4/c13-10-4-2-7-1-3-8(5-9(7)12-10)16-6-11(14)15/h1,3,5H,2,4,6H2,(H,12,13)(H,14,15)
• InChIKey: ZGGNYKQEJXPJLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)oxy]acetic acid
• IUPAC Traditional name: [(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]acetic acid
• Synonyms: 2-((2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)oxy)acetic acid

Database IDs

• PubChem SID: 162217468
• PubChem CID: 12819285

CALCULATED PROPERTIES

• Acid pKa: 3.423607
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.228052
• LogD (pH = 7.4): -2.559896
• Log P: 0.8369309
• Molar Refractivity: 56.7337 cm^3
• Polarizability: 21.265543 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true