9-hydroxy-N-(3-hydroxypropyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

• ChemBase ID: 190791
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)NCCCO
• Canonical SMILES: Oc1c(C(=O)NCCCO)c(=O)n2c3c1cccc3CC2
• InChI: InChI=1S/C15H16N2O4/c18-8-2-6-16-14(20)11-13(19)10-4-1-3-9-5-7-17(12(9)10)15(11)21/h1,3-4,18-19H,2,5-8H2,(H,16,20)
• InChIKey: HBKMDHNNSXHQTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-hydroxy-N-(3-hydroxypropyl)-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-(3-hydroxypropyl)-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide

Database IDs

• PubChem SID: 164246701
• PubChem CID: 54682366

CALCULATED PROPERTIES

• Acid pKa: 6.23101
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.95250916
• LogD (pH = 7.4): -2.0667026
• Log P: -0.87861574
• Molar Refractivity: 77.5479 cm^3
• Polarizability: 28.95446 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds