2-{2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl}benzoic acid

• ChemBase ID: 225127
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: n12c([C@@H]3CN(C(=O)Cc4c(C(=O)O)cccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C20H20N2O4/c23-18-7-3-6-17-15-8-13(11-22(17)18)10-21(12-15)19(24)9-14-4-1-2-5-16(14)20(25)26/h1-7,13,15H,8-12H2,(H,25,26)
• InChIKey: GMGFURWZPJZORB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}benzoic acid
• IUPAC Traditional name: 2-{2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}benzoic acid

Database IDs

• PubChem SID: 164281037
• PubChem CID: 56723696

CALCULATED PROPERTIES

• Acid pKa: 3.8516355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8303421
• LogD (pH = 7.4): -2.4159002
• Log P: 0.8220114
• Molar Refractivity: 98.4723 cm^3
• Polarizability: 36.364594 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds