6-bromo-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid

• ChemBase ID: 186554
• Molecular Formular: C13H12BrNO2
• Molecular Mass: 294.14388
• Monoisotopic Mass: 293.00514063
• SMILES: c12[nH]c3c(c1CCCC2C(=O)O)cc(cc3)Br
• Canonical SMILES: OC(=O)C1CCCc2c1[nH]c1c2cc(cc1)Br
• InChI: InChI=1S/C13H12BrNO2/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(16)17)12(8)15-11/h4-6,9,15H,1-3H2,(H,16,17)
• InChIKey: IKKWCVPCDRSPTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid
• IUPAC Traditional name: 6-bromo-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid

Database IDs

• PubChem SID: 164242464
• PubChem CID: 3622119

CALCULATED PROPERTIES

• Acid pKa: 3.6414442
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5803989
• LogD (pH = 7.4): 0.107636265
• Log P: 3.4357603
• Molar Refractivity: 68.3669 cm^3
• Polarizability: 27.18074 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds