1-(9H-carbazol-9-yl)propane-1,3-diol

• ChemBase ID: 190360
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: n1(c2c(c3c1cccc3)cccc2)C(CCO)O
• Canonical SMILES: OCCC(n1c2ccccc2c2c1cccc2)O
• InChI: InChI=1S/C15H15NO2/c17-10-9-15(18)16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-8,15,17-18H,9-10H2
• InChIKey: VWZHCSZBZYMQQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(9H-carbazol-9-yl)propane-1,3-diol
• IUPAC Traditional name: 1-(carbazol-9-yl)propane-1,3-diol

Database IDs

• PubChem SID: 164246270
• PubChem CID: 3706045

CALCULATED PROPERTIES

• Acid pKa: 13.334477
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5305388
• LogD (pH = 7.4): 2.5305383
• Log P: 2.530539
• Molar Refractivity: 70.1429 cm^3
• Polarizability: 29.888868 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds