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

• ChemBase ID: 124256
• Molecular Formular: C12H10ClNO
• Molecular Mass: 219.6669
• Monoisotopic Mass: 219.04509163
• SMILES: c12[nH]c3c(c1CCCC2=O)cccc3Cl
• Canonical SMILES: O=C1CCCc2c1[nH]c1c2cccc1Cl
• InChI: InChI=1S/C12H10ClNO/c13-9-5-1-3-7-8-4-2-6-10(15)12(8)14-11(7)9/h1,3,5,14H,2,4,6H2
• InChIKey: WBXRAOUSCYEKQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218609
• PubChem CID: 878627

CALCULATED PROPERTIES

• Acid pKa: 11.276958
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9039319
• LogD (pH = 7.4): 2.9038818
• Log P: 2.9039326
• Molar Refractivity: 60.0955 cm^3
• Polarizability: 24.108366 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true