4-{3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl}benzoic acid

• ChemBase ID: 71531
• Molecular Formular: C18H15NO4
• Molecular Mass: 309.316
• Monoisotopic Mass: 309.10010797
• SMILES: C(=O)(c1ccc(cc1)N1C(=O)C2C(C1=O)C1C3C(C2C=C1)C3)O
• Canonical SMILES: OC(=O)c1ccc(cc1)N1C(=O)C2C(C1=O)C1C=CC2C2C1C2
• InChI: InChI=1S/C18H15NO4/c20-16-14-10-5-6-11(13-7-12(10)13)15(14)17(21)19(16)9-3-1-8(2-4-9)18(22)23/h1-6,10-15H,7H2,(H,22,23)
• InChIKey: MFXRVNBWYHSTOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3,5-dioxo-4-azatetracyclo[5.3.2.0^2,^6.0^8,^10]dodec-11-en-4-yl}benzoic acid
• IUPAC Traditional name: 4-{3,5-dioxo-4-azatetracyclo[5.3.2.0^2,^6.0^8,^10]dodec-11-en-4-yl}benzoic acid
• Synonyms: 4-(1,3-Dioxooctahydro-4,6-ethenocyclopropa-[f]isoindol-2(1H)-yl)benzoic acid

Database IDs

• PubChem SID: 162103629
• PubChem CID: 2861031

CALCULATED PROPERTIES

• Acid pKa: 4.0315948
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.007925728
• LogD (pH = 7.4): -1.6694145
• Log P: 1.4712641
• Molar Refractivity: 81.8663 cm^3
• Polarizability: 31.058832 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT