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

• ChemBase ID: 182283
• Molecular Formular: C18H15NO2
• Molecular Mass: 277.3172
• Monoisotopic Mass: 277.11027873
• SMILES: c12[nH]c3c(c1CCCC2=O)cc(Oc1ccccc1)cc3
• Canonical SMILES: O=C1CCCc2c1[nH]c1c2cc(cc1)Oc1ccccc1
• InChI: InChI=1S/C18H15NO2/c20-17-8-4-7-14-15-11-13(9-10-16(15)19-18(14)17)21-12-5-2-1-3-6-12/h1-3,5-6,9-11,19H,4,7-8H2
• InChIKey: SHEMVQLHSKRHCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238193
• PubChem CID: 624042

CALCULATED PROPERTIES

• Acid pKa: 12.54787
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.800175
• LogD (pH = 7.4): 3.8001723
• Log P: 3.800175
• Molar Refractivity: 81.5315 cm^3
• Polarizability: 32.596264 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds