2-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}propanoic acid

• ChemBase ID: 14169
• Molecular Formular: C15H11NO4
• Molecular Mass: 269.25214
• Monoisotopic Mass: 269.06880784
• SMILES: c12c3c(=O)n(c(=O)c1cccc2ccc3)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1c(=O)c2cccc3c2c(c1=O)ccc3)C
• InChI: InChI=1S/C15H11NO4/c1-8(15(19)20)16-13(17)10-6-2-4-9-5-3-7-11(12(9)10)14(16)18/h2-8H,1H3,(H,19,20)
• InChIKey: KIMLTYQVHBXGLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}propanoic acid
• IUPAC Traditional name: 2-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}propanoic acid
• Synonyms: 2-(1,3-Dioxo-1H,H-benzo[de]isoquinolin-2-yl)-propionic acid

Database IDs

• MDL Number: MFCD00997907
• PubChem SID: 160977476
• PubChem CID: 3130885

CALCULATED PROPERTIES

• Acid pKa: 3.4915993
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.046426076
• LogD (pH = 7.4): -1.4245538
• Log P: 1.9533234
• Molar Refractivity: 71.2402 cm^3
• Polarizability: 27.680399 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