(3aR,4S,9bS)-4-(4-fluorophenyl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-8-carboxylic acid

• ChemBase ID: 28594
• Molecular Formular: C19H16FNO2
• Molecular Mass: 309.3342432
• Monoisotopic Mass: 309.11650698
• SMILES: N1[C@@H]([C@H]2[C@@H](c3c1ccc(c3)C(=O)O)C=CC2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)[C@H]1Nc2ccc(cc2[C@@H]2[C@H]1CC=C2)C(=O)O
• InChI: InChI=1S/C19H16FNO2/c20-13-7-4-11(5-8-13)18-15-3-1-2-14(15)16-10-12(19(22)23)6-9-17(16)21-18/h1-2,4-10,14-15,18,21H,3H2,(H,22,23)/t14-,15+,18+/m0/s1
• InChIKey: JVLADMZUXQWDJT-HDMKZQKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4S,9bS)-4-(4-fluorophenyl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-8-carboxylic acid
• IUPAC Traditional name: (3aR,4S,9bS)-4-(4-fluorophenyl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-8-carboxylic acid
• Synonyms: (3aR,4S,9bS)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahyd ro-3H-cyclopenta[c]quinoline-8-cArboxylic acid

Database IDs

• MDL Number: MFCD10687399
• PubChem SID: 160991901
• PubChem CID: 40516775

CALCULATED PROPERTIES

• Acid pKa: 4.6837335
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9066367
• LogD (pH = 7.4): 1.129065
• Log P: 3.7859192
• Molar Refractivity: 88.8534 cm^3
• Polarizability: 32.385075 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false