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

• ChemBase ID: 189134
• Molecular Formular: C19H16BrNO2
• Molecular Mass: 370.23984
• Monoisotopic Mass: 369.03644076
• SMILES: N1C(C2C(c3c1ccc(c3)C(=O)O)C=CC2)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)C1Nc2ccc(cc2C2C1CC=C2)C(=O)O
• InChI: InChI=1S/C19H16BrNO2/c20-13-4-1-3-11(9-13)18-15-6-2-5-14(15)16-10-12(19(22)23)7-8-17(16)21-18/h1-5,7-10,14-15,18,21H,6H2,(H,22,23)
• InChIKey: XPWBIFYCUFEFIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromophenyl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-8-carboxylic acid
• IUPAC Traditional name: 4-(3-bromophenyl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-8-carboxylic acid

Database IDs

• PubChem SID: 164245044
• PubChem CID: 2872397

CALCULATED PROPERTIES

• Acid pKa: 4.6837263
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5326874
• LogD (pH = 7.4): 1.7551148
• Log P: 4.4119697
• Molar Refractivity: 96.2598 cm^3
• Polarizability: 35.450005 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds