3-{3,5-dioxo-4-azatetracyclo[5.3.2.0^{2,6}.0^{8,10}]dodec-11-en-4-yl}propanoic acid

• ChemBase ID: 30256
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: N1(C(=O)C2C(C1=O)C1C3C(C2C=C1)C3)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=O)C2C(C1=O)C1C=CC2C2C1C2
• InChI: InChI=1S/C14H15NO4/c16-10(17)3-4-15-13(18)11-6-1-2-7(9-5-8(6)9)12(11)14(15)19/h1-2,6-9,11-12H,3-5H2,(H,16,17)
• InChIKey: QVKBNBWTDBEIPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3,5-dioxo-4-azatetracyclo[5.3.2.0^{2,6}.0^{8,10}]dodec-11-en-4-yl}propanoic acid
• IUPAC Traditional name: 3-{3,5-dioxo-4-azatetracyclo[5.3.2.0^{2,6}.0^{8,10}]dodec-11-en-4-yl}propanoic acid
• Synonyms: 3-(1,3-Dioxooctahydro-4,6-ethenocyclopropa-[f]isoindol-2(1H)-yl)propanoic acid

Database IDs

• MDL Number: MFCD07367212
• PubChem SID: 160993563
• PubChem CID: 2908788

CALCULATED PROPERTIES

• Acid pKa: 4.1627126
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4833171
• LogD (pH = 7.4): -3.1877587
• Log P: -0.12928121
• Molar Refractivity: 65.6165 cm^3
• Polarizability: 25.248585 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false