3-{3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]dec-8-en-4-yl}benzoic acid

• ChemBase ID: 28637
• Molecular Formular: C16H13NO4
• Molecular Mass: 283.27872
• Monoisotopic Mass: 283.0844579
• SMILES: N1(C(=O)C2C(C1=O)C1C=CC2C1)c1cc(C(=O)O)ccc1
• Canonical SMILES: O=C1N(c2cccc(c2)C(=O)O)C(=O)C2C1C1C=CC2C1
• InChI: InChI=1S/C16H13NO4/c18-14-12-8-4-5-9(6-8)13(12)15(19)17(14)11-3-1-2-10(7-11)16(20)21/h1-5,7-9,12-13H,6H2,(H,20,21)
• InChIKey: UOROWQIYVUQGLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]dec-8-en-4-yl}benzoic acid
• IUPAC Traditional name: 3-{3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]dec-8-en-4-yl}benzoic acid
• Synonyms: 3-(3,5-Dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)benzoic acid

Database IDs

• MDL Number: MFCD03425137
• PubChem SID: 160991944
• PubChem CID: 2831238

CALCULATED PROPERTIES

• Acid pKa: 3.8930209
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2514746
• LogD (pH = 7.4): -1.8562329
• Log P: 1.3609518
• Molar Refractivity: 74.5713 cm^3
• Polarizability: 28.11077 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false