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

• ChemBase ID: 14020
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: c12C3C(C(Nc1c(ccc2)OC)C(=O)O)CC=C3
• Canonical SMILES: COc1cccc2c1NC(C(=O)O)C1C2C=CC1
• InChI: InChI=1S/C14H15NO3/c1-18-11-7-3-6-9-8-4-2-5-10(8)13(14(16)17)15-12(9)11/h2-4,6-8,10,13,15H,5H2,1H3,(H,16,17)
• InChIKey: JIYQEGVUIRJANB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-methoxy-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylic acid
• Synonyms: 6-Methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD01539368
• PubChem SID: 160977327
• PubChem CID: 652912

CALCULATED PROPERTIES

• Acid pKa: 4.0708113
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.15117641
• LogD (pH = 7.4): -1.3855207
• Log P: 1.7336625
• Molar Refractivity: 69.3911 cm^3
• Polarizability: 25.696924 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false