4-[3-(9H-carbazol-9-yl)-2-hydroxypropoxy]benzoic acid

• ChemBase ID: 120625
• Molecular Formular: C22H19NO4
• Molecular Mass: 361.39056
• Monoisotopic Mass: 361.13140809
• SMILES: n1(c2c(c3c1cccc3)cccc2)CC(COc1ccc(C(=O)O)cc1)O
• Canonical SMILES: OC(Cn1c2ccccc2c2c1cccc2)COc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H19NO4/c24-16(14-27-17-11-9-15(10-12-17)22(25)26)13-23-20-7-3-1-5-18(20)19-6-2-4-8-21(19)23/h1-12,16,24H,13-14H2,(H,25,26)
• InChIKey: GEKAWNLLVQPPQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(9H-carbazol-9-yl)-2-hydroxypropoxy]benzoic acid
• IUPAC Traditional name: 4-[3-(carbazol-9-yl)-2-hydroxypropoxy]benzoic acid
• Synonyms: 4-(3-(9H-carbazol-9-yl)-2-hydroxypropoxy)benzoic acid

Database IDs

• PubChem SID: 162214978
• PubChem CID: 2771946

CALCULATED PROPERTIES

• Acid pKa: 4.358764
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8161051
• LogD (pH = 7.4): 1.0664161
• Log P: 3.9858594
• Molar Refractivity: 102.1398 cm^3
• Polarizability: 41.716446 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true