4,5-dimethoxy-2-(1H-pyrrol-1-yl)benzoic acid

• ChemBase ID: 123112
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: c1(c(n2cccc2)cc(c(c1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(n2cccc2)c(cc1OC)C(=O)O
• InChI: InChI=1S/C13H13NO4/c1-17-11-7-9(13(15)16)10(8-12(11)18-2)14-5-3-4-6-14/h3-8H,1-2H3,(H,15,16)
• InChIKey: POCCMFYSLDOPPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethoxy-2-(1H-pyrrol-1-yl)benzoic acid
• IUPAC Traditional name: 4,5-dimethoxy-2-(pyrrol-1-yl)benzoic acid
• Synonyms: 4,5-dimethoxy-2-(1H-pyrrol-1-yl)benzoic acid

Database IDs

• PubChem SID: 162217465
• PubChem CID: 12196202

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.8298384
• Log P: 1.5723
• Molar Refractivity: 75.993 cm^3
• Polarizability: 25.685047 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.673645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25445777