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

• ChemBase ID: 123973
• Molecular Formular: C12H10ClNO
• Molecular Mass: 219.6669
• Monoisotopic Mass: 219.04509163
• SMILES: c12[nH]c3c(c1CCCC2=O)cc(cc3)Cl
• Canonical SMILES: Clc1ccc2c(c1)c1CCCC(=O)c1[nH]2
• InChI: InChI=1S/C12H10ClNO/c13-7-4-5-10-9(6-7)8-2-1-3-11(15)12(8)14-10/h4-6,14H,1-3H2
• InChIKey: PUQOGOYIOUCDPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14192-67-7
• MDL Number: MFCD00459042
• PubChem SID: 162218326
• PubChem CID: 612977

CALCULATED PROPERTIES

• Acid pKa: 12.24139
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9039323
• LogD (pH = 7.4): 2.903927
• Log P: 2.9039326
• Molar Refractivity: 60.0955 cm^3
• Polarizability: 24.088808 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true