5-(5-chlorothiophen-2-yl)pyridine-3-carboxylic acid

• ChemBase ID: 664695
• Molecular Formular: C10H6ClNO2S
• Molecular Mass: 239.67814
• Monoisotopic Mass: 238.98077712
• SMILES: c1(sc(cc1)Cl)c1cc(C(=O)O)cnc1
• Canonical SMILES: Clc1ccc(s1)c1cncc(c1)C(=O)O
• InChI: InChI=1S/C10H6ClNO2S/c11-9-2-1-8(15-9)6-3-7(10(13)14)5-12-4-6/h1-5H,(H,13,14)
• InChIKey: LFMBUQIEYUSTJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-chlorothiophen-2-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(5-chlorothiophen-2-yl)pyridine-3-carboxylic acid
• Synonyms: 5-(5-chloro-2-thienyl)nicotinic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 2.73
• LOG S: -3.28

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.866682
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.82562995
• LogD (pH = 7.4): -0.6896282
• Log P: 2.3291345
• Molar Refractivity: 57.1481 cm^3
• Polarizability: 23.31793 Å^3
• Polar Surface Area: 50.19 Å^2