2-hydroxy-5-(2-oxopyrrolidin-1-yl)benzoic acid

• ChemBase ID: 121185
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: c1(cc(N2C(=O)CCC2)ccc1O)C(=O)O
• Canonical SMILES: O=C1CCCN1c1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C11H11NO4/c13-9-4-3-7(6-8(9)11(15)16)12-5-1-2-10(12)14/h3-4,6,13H,1-2,5H2,(H,15,16)
• InChIKey: YQIXKNHWRZLEIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-(2-oxopyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-(2-oxopyrrolidin-1-yl)benzoic acid
• Synonyms: 2-hydroxy-5-(2-oxopyrrolidin-1-yl)benzoic acid

Database IDs

• PubChem SID: 162215538
• PubChem CID: 60180812

CALCULATED PROPERTIES

• Acid pKa: 2.6096332
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4951324
• LogD (pH = 7.4): -2.200245
• Log P: 1.3060428
• Molar Refractivity: 56.1693 cm^3
• Polarizability: 21.173841 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true