8-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one

• ChemBase ID: 124047
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: c12[nH]c3c(c1CCCC2=O)cccc3C
• Canonical SMILES: O=C1CCCc2c1[nH]c1c2cccc1C
• InChI: InChI=1S/C13H13NO/c1-8-4-2-5-9-10-6-3-7-11(15)13(10)14-12(8)9/h2,4-5,14H,3,6-7H2,1H3
• InChIKey: MYXBAASANSTUBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one
• IUPAC Traditional name: 8-methyl-2,3,4,9-tetrahydrocarbazol-1-one
• Synonyms: 8-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one

Database IDs

• PubChem SID: 162218400
• PubChem CID: 11769501

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8133092
• LogD (pH = 7.4): 2.8133073
• Log P: 2.8133092
• Molar Refractivity: 60.3319 cm^3
• Polarizability: 24.035597 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 12.69306