9-hydroxy-N-(2-hydroxyethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

• ChemBase ID: 191266
• Molecular Formular: C14H14N2O4
• Molecular Mass: 274.27196
• Monoisotopic Mass: 274.09535694
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C14H14N2O4/c17-7-5-15-13(19)10-12(18)9-3-1-2-8-4-6-16(11(8)9)14(10)20/h1-3,17-18H,4-7H2,(H,15,19)
• InChIKey: WJTNJBSPHGLNKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-hydroxy-N-(2-hydroxyethyl)-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide
• IUPAC Traditional name: 9-hydroxy-N-(2-hydroxyethyl)-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide

Database IDs

• PubChem SID: 164247176
• PubChem CID: 54682384

CALCULATED PROPERTIES

• Acid pKa: 6.167333
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0230589
• LogD (pH = 7.4): -2.185095
• Log P: -0.93857545
• Molar Refractivity: 72.6825 cm^3
• Polarizability: 27.123802 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds