6-acetyl-2,3,4,9-tetrahydro-1H-carbazol-1-one

• ChemBase ID: 185405
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: c12[nH]c3c(c1CCCC2=O)cc(C(=O)C)cc3
• Canonical SMILES: CC(=O)c1ccc2c(c1)c1CCCC(=O)c1[nH]2
• InChI: InChI=1S/C14H13NO2/c1-8(16)9-5-6-12-11(7-9)10-3-2-4-13(17)14(10)15-12/h5-7,15H,2-4H2,1H3
• InChIKey: SAVUIJLZGYGDSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-acetyl-2,3,4,9-tetrahydro-1H-carbazol-1-one
• IUPAC Traditional name: 6-acetyl-2,3,4,9-tetrahydrocarbazol-1-one

Database IDs

• PubChem SID: 164241315
• PubChem CID: 708520

CALCULATED PROPERTIES

• Acid pKa: 11.781501
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8575351
• LogD (pH = 7.4): 1.8575195
• Log P: 1.8575354
• Molar Refractivity: 65.6935 cm^3
• Polarizability: 25.97294 Å^3
• Polar Surface Area: 49.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds