6-chloro-1H-indole-5-carboxylic acid

• ChemBase ID: 795961
• Molecular Formular: C9H6ClNO2
• Molecular Mass: 195.60244
• Monoisotopic Mass: 195.00870612
• SMILES: c1cc2cc(c(cc2[nH]1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cc2cc[nH]c2cc1Cl
• InChI: InChI=1S/C9H6ClNO2/c10-7-4-8-5(1-2-11-8)3-6(7)9(12)13/h1-4,11H,(H,12,13)
• InChIKey: PNQNYTQRGUBNTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1H-indole-5-carboxylic acid
• IUPAC Traditional name: 6-chloro-1H-indole-5-carboxylic acid
• Synonyms: 6-chloro-1H-indole-5-carboxylic acid

Database IDs

• CAS Number: 256935-86-1

CALCULATED PROPERTIES

• Acid pKa: 3.5124798
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3539619
• LogD (pH = 7.4): -1.0379854
• Log P: 2.3336353
• Molar Refractivity: 49.2055 cm^3
• Polarizability: 19.748482 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%