5-(4-aminoquinolin-8-yl)thiophene-2-carboxylic acid

• ChemBase ID: 346354
• Molecular Formular: C14H10N2O2S
• Molecular Mass: 270.3064
• Monoisotopic Mass: 270.04629857
• SMILES: c1(sc(cc1)C(=O)O)c1c2c(c(N)ccn2)ccc1
• Canonical SMILES: OC(=O)c1ccc(s1)c1cccc2c1nccc2N
• InChI: InChI=1S/C14H10N2O2S/c15-10-6-7-16-13-8(10)2-1-3-9(13)11-4-5-12(19-11)14(17)18/h1-7H,(H2,15,16)(H,17,18)
• InChIKey: OBCPZIQBDUUPBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-aminoquinolin-8-yl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(4-aminoquinolin-8-yl)thiophene-2-carboxylic acid
• Synonyms: 5-(4-aminoquinolin-8-yl)thiophene-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.324979
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.944111
• LogD (pH = 7.4): 0.7039228
• Log P: 0.95109504
• Molar Refractivity: 73.7461 cm^3
• Polarizability: 30.040276 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.31
• LOG S: -3.15
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2