3-(4-oxo-1,4-dihydroquinolin-1-yl)propanoic acid

• ChemBase ID: 120212
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: n1(c2c(c(=O)cc1)cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1ccc(=O)c2c1cccc2
• InChI: InChI=1S/C12H11NO3/c14-11-5-7-13(8-6-12(15)16)10-4-2-1-3-9(10)11/h1-5,7H,6,8H2,(H,15,16)
• InChIKey: AVGIGXGPOOBSGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-oxo-1,4-dihydroquinolin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-oxoquinolin-1-yl)propanoic acid
• Synonyms: 3-(4-oxoquinolin-1(4H)-yl)propanoic acid

Database IDs

• PubChem SID: 162214565
• PubChem CID: 53264528

CALCULATED PROPERTIES

• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.1479273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10605218
• LogD (pH = 7.4): -1.584757
• Log P: 1.5008584
• Molar Refractivity: 60.0375 cm^3
• Polarizability: 22.124859 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds