7-chloro-1H-indole-2-carboxylic acid

• ChemBase ID: 34088
• Molecular Formular: C9H6ClNO2
• Molecular Mass: 195.60244
• Monoisotopic Mass: 195.00870612
• SMILES: [nH]1c(cc2c1c(Cl)ccc2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)c(Cl)ccc2
• InChI: InChI=1S/C9H6ClNO2/c10-6-3-1-2-5-4-7(9(12)13)11-8(5)6/h1-4,11H,(H,12,13)
• InChIKey: NVKAHBFPKVINGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 7-chloro-1H-indole-2-carboxylic acid
• Synonyms: 7-Chloro-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 28899-75-4
• MDL Number: MFCD02664428
• PubChem SID: 160997395
• PubChem CID: 120087

CALCULATED PROPERTIES

• Acid pKa: 3.603663
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.36181337
• LogD (pH = 7.4): -1.0880932
• Log P: 2.2536366
• Molar Refractivity: 49.083 cm^3
• Polarizability: 19.754814 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false