3-(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)propanoic acid

• ChemBase ID: 212286
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: [nH]1c(=O)c(cc2c1cc(cc2)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C13H13NO3/c1-8-2-3-9-7-10(4-5-12(15)16)13(17)14-11(9)6-8/h2-3,6-7H,4-5H2,1H3,(H,14,17)(H,15,16)
• InChIKey: SPTGORMPTISHFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)propanoic acid
• IUPAC Traditional name: 3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanoic acid

Database IDs

• PubChem SID: 164268196
• PubChem CID: 2991379

CALCULATED PROPERTIES

• Acid pKa: 4.0787745
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.64099336
• LogD (pH = 7.4): -1.0371519
• Log P: 2.0750098
• Molar Refractivity: 65.5449 cm^3
• Polarizability: 23.963142 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds