4-(2,5-dimethyl-1H-pyrrol-1-yl)-3-hydroxybenzoic acid

• ChemBase ID: 124813
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: n1(c2c(cc(C(=O)O)cc2)O)c(ccc1C)C
• Canonical SMILES: Oc1cc(ccc1n1c(C)ccc1C)C(=O)O
• InChI: InChI=1S/C13H13NO3/c1-8-3-4-9(2)14(8)11-6-5-10(13(16)17)7-12(11)15/h3-7,15H,1-2H3,(H,16,17)
• InChIKey: FLKQBGZANIUZJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethyl-1H-pyrrol-1-yl)-3-hydroxybenzoic acid
• IUPAC Traditional name: 4-(2,5-dimethylpyrrol-1-yl)-3-hydroxybenzoic acid
• Synonyms: 4-(2,5-dimethyl-1H-pyrrol-1-yl)-3-hydroxybenzoic acid

Database IDs

• PubChem SID: 162219166
• PubChem CID: 776831

CALCULATED PROPERTIES

• Acid pKa: 4.473724
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.75789684
• LogD (pH = 7.4): -1.0357841
• Log P: 1.8223
• Molar Refractivity: 75.3469 cm^3
• Polarizability: 24.767612 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true