4-{2,4-dioxo-3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-3-yl}benzoic acid

• ChemBase ID: 231314
• Molecular Formular: C19H11NO4
• Molecular Mass: 317.29494
• Monoisotopic Mass: 317.06880784
• SMILES: n1(c(=O)c2c3c(c1=O)cccc3ccc2)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)n1c(=O)c2cccc3c2c(c1=O)ccc3
• InChI: InChI=1S/C19H11NO4/c21-17-14-5-1-3-11-4-2-6-15(16(11)14)18(22)20(17)13-9-7-12(8-10-13)19(23)24/h1-10H,(H,23,24)
• InChIKey: ONCKFUWLVNQAFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00181328
• PubChem SID: 164287224
• PubChem CID: 716763

CALCULATED PROPERTIES

• Acid pKa: 4.0150228
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7270511
• LogD (pH = 7.4): 0.07172611
• Log P: 3.2221172
• Molar Refractivity: 87.6955 cm^3
• Polarizability: 33.91978 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.63

Product Information

• Purity: 95%