methyl 2-{9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-amido}benzoate

• ChemBase ID: 190740
• Molecular Formular: C20H16N2O5
• Molecular Mass: 364.35144
• Monoisotopic Mass: 364.10592162
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)c1c(O)c2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C20H16N2O5/c1-27-20(26)12-6-2-3-8-14(12)21-18(24)15-17(23)13-7-4-5-11-9-10-22(16(11)13)19(15)25/h2-8,23H,9-10H2,1H3,(H,21,24)
• InChIKey: ZHUBBYREOBUIBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{9-hydroxy-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-amido}benzoate
• IUPAC Traditional name: methyl 2-{9-hydroxy-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-amido}benzoate

Database IDs

• PubChem SID: 164246650
• PubChem CID: 54682364

CALCULATED PROPERTIES

• Acid pKa: 5.6701536
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1987724
• LogD (pH = 7.4): 0.7179173
• Log P: 2.422572
• Molar Refractivity: 99.9739 cm^3
• Polarizability: 36.80335 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds