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

• ChemBase ID: 221104
• Molecular Formular: C16H12N2O5
• Molecular Mass: 312.27688
• Monoisotopic Mass: 312.07462149
• SMILES: N1(C(=O)C(=CC1=O)Nc1c(C(=O)O)cccc1)Cc1occc1
• Canonical SMILES: O=C1C=C(C(=O)N1Cc1ccco1)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C16H12N2O5/c19-14-8-13(15(20)18(14)9-10-4-3-7-23-10)17-12-6-2-1-5-11(12)16(21)22/h1-8,17H,9H2,(H,21,22)
• InChIKey: SJDGRTMTYKBVPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277014
• PubChem CID: 16647902

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -0.12484765
• LogD (pH = 7.4): -1.6753345
• Log P: 1.59572
• Molar Refractivity: 82.4657 cm^3
• Polarizability: 29.864576 Å^3
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.7809806
• H Acceptors: 5

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds