2-[9-(3-methylbutyl)-9H-carbazol-3-yl]acetic acid

• ChemBase ID: 186498
• Molecular Formular: C19H21NO2
• Molecular Mass: 295.37554
• Monoisotopic Mass: 295.15722892
• SMILES: n1(c2c(c3c1cccc3)cc(CC(=O)O)cc2)CCC(C)C
• Canonical SMILES: CC(CCn1c2ccc(cc2c2c1cccc2)CC(=O)O)C
• InChI: InChI=1S/C19H21NO2/c1-13(2)9-10-20-17-6-4-3-5-15(17)16-11-14(12-19(21)22)7-8-18(16)20/h3-8,11,13H,9-10,12H2,1-2H3,(H,21,22)
• InChIKey: HABBDZSFAWXNMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[9-(3-methylbutyl)-9H-carbazol-3-yl]acetic acid
• IUPAC Traditional name: [9-(3-methylbutyl)carbazol-3-yl]acetic acid

Database IDs

• PubChem SID: 164242408
• PubChem CID: 1801600

CALCULATED PROPERTIES

• Acid pKa: 4.683393
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6858041
• LogD (pH = 7.4): 1.9079428
• Log P: 4.563228
• Molar Refractivity: 88.0987 cm^3
• Polarizability: 36.44281 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds