2-{[1-(2-hydroxyethyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid

• ChemBase ID: 220865
• Molecular Formular: C13H12N2O5
• Molecular Mass: 276.24478
• Monoisotopic Mass: 276.07462149
• SMILES: N1(C(=O)C(=CC1=O)Nc1c(C(=O)O)cccc1)CCO
• Canonical SMILES: OCCN1C(=O)C=C(C1=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C13H12N2O5/c16-6-5-15-11(17)7-10(12(15)18)14-9-4-2-1-3-8(9)13(19)20/h1-4,7,14,16H,5-6H2,(H,19,20)
• InChIKey: AGPZOSZXRAGINQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2-hydroxyethyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid
• IUPAC Traditional name: 2-{[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino}benzoic acid

Database IDs

• PubChem SID: 164276775
• PubChem CID: 16647773

CALCULATED PROPERTIES

• Acid pKa: 3.781144
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.5995115
• LogD (pH = 7.4): -3.1500823
• Log P: 0.120898254
• Molar Refractivity: 71.7545 cm^3
• Polarizability: 25.90053 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds