8-acetamido-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylic acid

• ChemBase ID: 12569
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: N1C(C2C(c3cc(ccc13)NC(=O)C)C=CC2)C(=O)O
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)C1C=CCC1C(N2)C(=O)O
• InChI: InChI=1S/C15H16N2O3/c1-8(18)16-9-5-6-13-12(7-9)10-3-2-4-11(10)14(17-13)15(19)20/h2-3,5-7,10-11,14,17H,4H2,1H3,(H,16,18)(H,19,20)
• InChIKey: QLBLLPHHKLJIQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-acetamido-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylic acid
• IUPAC Traditional name: 8-acetamido-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylic acid
• Synonyms: 8-Acetylamino-3a,4,5,9b-tetrahydro-3H-cyclopenta-[c]quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD01117090
• PubChem SID: 160975876
• PubChem CID: 3115075

CALCULATED PROPERTIES

• Acid pKa: 2.4552197
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.55504686
• LogD (pH = 7.4): -2.0938156
• Log P: 0.47227678
• Molar Refractivity: 77.7909 cm^3
• Polarizability: 28.068193 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false