2-(6-chloro-2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetic acid

• ChemBase ID: 123443
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: n1(c2c(c(=O)cc1C)cc(cc2)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(C)cc(=O)c2c1ccc(c2)Cl
• InChI: InChI=1S/C12H10ClNO3/c1-7-4-11(15)9-5-8(13)2-3-10(9)14(7)6-12(16)17/h2-5H,6H2,1H3,(H,16,17)
• InChIKey: NZBXABRXIOXPIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetic acid
• IUPAC Traditional name: (6-chloro-2-methyl-4-oxoquinolin-1-yl)acetic acid
• Synonyms: 2-(6-chloro-2-methyl-4-oxoquinolin-1(4H)-yl)acetic acid

Database IDs

• PubChem SID: 162217796
• PubChem CID: 33779119

CALCULATED PROPERTIES

• Acid pKa: 3.7593784
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.328472
• LogD (pH = 7.4): -1.2106284
• Log P: 2.069963
• Molar Refractivity: 65.962 cm^3
• Polarizability: 24.04025 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true