4-(2-bromophenyl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-6-carboxylic acid

• ChemBase ID: 189136
• Molecular Formular: C19H16BrNO2
• Molecular Mass: 370.23984
• Monoisotopic Mass: 369.03644076
• SMILES: c12NC(C3C(c2cccc1C(=O)O)C=CC3)c1c(Br)cccc1
• Canonical SMILES: OC(=O)c1cccc2c1NC(C1C2C=CC1)c1ccccc1Br
• InChI: InChI=1S/C19H16BrNO2/c20-16-10-2-1-5-14(16)17-12-7-3-6-11(12)13-8-4-9-15(19(22)23)18(13)21-17/h1-6,8-12,17,21H,7H2,(H,22,23)
• InChIKey: GHNIMUHUJRZICV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromophenyl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-6-carboxylic acid
• IUPAC Traditional name: 4-(2-bromophenyl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-6-carboxylic acid

Database IDs

• PubChem SID: 164245046
• PubChem CID: 2882347

CALCULATED PROPERTIES

• Acid pKa: 4.562303
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0707674
• LogD (pH = 7.4): 2.2980623
• Log P: 5.0619698
• Molar Refractivity: 96.2598 cm^3
• Polarizability: 35.452812 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds