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

• ChemBase ID: 255455
• Molecular Formular: C12H10FNO
• Molecular Mass: 203.2123032
• Monoisotopic Mass: 203.07464217
• SMILES: c12c([nH]c3c1cc(cc3)F)CCCC2=O
• Canonical SMILES: Fc1ccc2c(c1)c1C(=O)CCCc1[nH]2
• InChI: InChI=1S/C12H10FNO/c13-7-4-5-9-8(6-7)12-10(14-9)2-1-3-11(12)15/h4-6,14H,1-3H2
• InChIKey: LWGNURGTUVSLGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971585
• PubChem SID: 164311365
• PubChem CID: 335704

CALCULATED PROPERTIES

• Acid pKa: 13.024702
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2866824
• LogD (pH = 7.4): 2.2866814
• Log P: 2.2866824
• Molar Refractivity: 55.6611 cm^3
• Polarizability: 21.87223 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.742

Product Information

• Purity: 95%