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

• ChemBase ID: 124530
• Molecular Formular: C12H10FNO
• Molecular Mass: 203.2123032
• Monoisotopic Mass: 203.07464217
• SMILES: c12[nH]c3c(c1CCCC2=O)cc(cc3)F
• Canonical SMILES: Fc1ccc2c(c1)c1CCCC(=O)c1[nH]2
• InChI: InChI=1S/C12H10FNO/c13-7-4-5-10-9(6-7)8-2-1-3-11(15)12(8)14-10/h4-6,14H,1-3H2
• InChIKey: KXRCTKTUQDTGQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218883
• PubChem CID: 684309

CALCULATED PROPERTIES

• Acid pKa: 12.428242
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4425898
• LogD (pH = 7.4): 2.4425862
• Log P: 2.4425898
• Molar Refractivity: 55.5071 cm^3
• Polarizability: 21.872427 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true