5-chloro-2,3-dihydro-1H-indole-2-carboxylic acid

• ChemBase ID: 306849
• Molecular Formular: C9H8ClNO2
• Molecular Mass: 197.61832
• Monoisotopic Mass: 197.02435618
• SMILES: N1C(C(=O)O)Cc2c1ccc(c2)Cl
• Canonical SMILES: OC(=O)C1Cc2c(N1)ccc(c2)Cl
• InChI: InChI=1S/C9H8ClNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-3,8,11H,4H2,(H,12,13)
• InChIKey: FXZZXHFPSBXQKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,3-dihydro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 5-chloro-2,3-dihydro-1H-indole-2-carboxylic acid
• Synonyms: 5-chloroindoline-2-carboxylic acid

Database IDs

• CAS Number: 10241-98-2
• MDL Number: MFCD08059776

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.049140614
• LogD (pH = 7.4): -1.5307287
• Log P: 1.2802587
• Molar Refractivity: 50.1961 cm^3
• Polarizability: 18.691345 Å^3
• Polar Surface Area: 49.33 Å^2