9-acetyl-2,3,4,9-tetrahydro-1H-carbazol-1-one

• ChemBase ID: 6258
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: C1CCc2c(n(C(=O)C)c3c2cccc3)C1=O
• Canonical SMILES: O=C1CCCc2c1n(C(=O)C)c1c2cccc1
• InChI: InChI=1S/C14H13NO2/c1-9(16)15-12-7-3-2-5-10(12)11-6-4-8-13(17)14(11)15/h2-3,5,7H,4,6,8H2,1H3
• InChIKey: MIGJEXKBUJPKJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-acetyl-2,3,4,9-tetrahydro-1H-carbazol-1-one
• IUPAC Traditional name: 9-acetyl-3,4-dihydro-2H-carbazol-1-one
• Synonyms: 9-ACETYL-2,3,4,9-TETRAHYDRO-1H-CARBAZOL-1-ONE

Database IDs

• PubChem SID: 99445126; 160969683
• PubChem CID: 853608

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.906108
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6196969
• LogD (pH = 7.4): 1.6196969
• Log P: 1.6196969
• Molar Refractivity: 64.561 cm^3
• Polarizability: 25.975842 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.7
• LOG S: -3.08
• Solubility (Water): 1.88e-01 g/l

DETAILS

DrugBank - DB08655

Drug information: experimental