4-(9H-carbazol-9-yl)butanoic acid

• ChemBase ID: 3492
• Molecular Formular: C16H15NO2
• Molecular Mass: 253.2958
• Monoisotopic Mass: 253.11027873
• SMILES: OC(=O)CCCn1c2ccccc2c2c1cccc2
• Canonical SMILES: OC(=O)CCCn1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C16H15NO2/c18-16(19)10-5-11-17-14-8-3-1-6-12(14)13-7-2-4-9-15(13)17/h1-4,6-9H,5,10-11H2,(H,18,19)
• InChIKey: HQAKVYGASUTQHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(9H-carbazol-9-yl)butanoic acid
• IUPAC Traditional name: @carbazole butanoic acid
• Synonyms: Carbazole Butanoic Acid

Database IDs

• PubChem SID: 160966931; 46508404
• PubChem CID: 448769

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.9355903
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.649574
• LogD (pH = 7.4): 0.8881862
• Log P: 3.318219
• Molar Refractivity: 73.9079 cm^3
• Polarizability: 30.990263 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.54
• LOG S: -3.91
• Solubility (Water): 3.15e-02 g/l

DETAILS

DrugBank - DB03851

Drug information: experimental