2-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-9-yl)acetic acid

• ChemBase ID: 17851
• Molecular Formular: C14H14FNO2
• Molecular Mass: 247.2648632
• Monoisotopic Mass: 247.10085691
• SMILES: c12c3c(n(c1ccc(c2)F)CC(=O)O)CCCC3
• Canonical SMILES: OC(=O)Cn1c2ccc(cc2c2c1CCCC2)F
• InChI: InChI=1S/C14H14FNO2/c15-9-5-6-13-11(7-9)10-3-1-2-4-12(10)16(13)8-14(17)18/h5-7H,1-4,8H2,(H,17,18)
• InChIKey: ZKLIJPUNXYUOET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-9-yl)acetic acid
• IUPAC Traditional name: (3-fluoro-5,6,7,8-tetrahydrocarbazol-9-yl)acetic acid
• Synonyms: (6-Fluoro-1,2,3,4-tetrahydro-carbazol-9-yl)-acetic acid

Database IDs

• MDL Number: MFCD07186561
• PubChem SID: 160981158
• PubChem CID: 6496955

CALCULATED PROPERTIES

• Acid pKa: 4.216951
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8300606
• LogD (pH = 7.4): 0.11086551
• Log P: 3.132717
• Molar Refractivity: 65.8559 cm^3
• Polarizability: 25.85699 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false