4-chloro-3-{3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl}benzoic acid

• ChemBase ID: 56199
• Molecular Formular: C16H14ClNO4
• Molecular Mass: 319.73966
• Monoisotopic Mass: 319.06113561
• SMILES: N1(C(=O)C2C3CCC(C2C1=O)C3)c1cc(ccc1Cl)C(=O)O
• Canonical SMILES: O=C1C2C3CCC(C2C(=O)N1c1cc(ccc1Cl)C(=O)O)C3
• InChI: InChI=1S/C16H14ClNO4/c17-10-4-3-9(16(21)22)6-11(10)18-14(19)12-7-1-2-8(5-7)13(12)15(18)20/h3-4,6-8,12-13H,1-2,5H2,(H,21,22)
• InChIKey: ODNSOLBMBSRWPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-{3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl}benzoic acid
• IUPAC Traditional name: 4-chloro-3-{3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl}benzoic acid
• Synonyms: 4-Chloro-3-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)benzoic acid

Database IDs

• MDL Number: MFCD02656527
• PubChem SID: 162060962
• PubChem CID: 4111333

CALCULATED PROPERTIES

• Acid pKa: 3.9214256
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7418644
• LogD (pH = 7.4): -0.87547374
• Log P: 2.3269181
• Molar Refractivity: 78.2595 cm^3
• Polarizability: 30.309362 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